Standard Compound Records

Database Entry: cq_10685

2D-Structure

3D-Structure

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Basic Information

Name:3-Methyladipic acid
Synonyms:Adipic acid, b-methyl- (4CI);(?)-3-Methyladipic acid;b-Methyladipic acid;3-Methyladipic acid;3-Methylhexanedioic acid;Hexanedioic acid, 3-methyl-;3058-01-3;alpha-Methyladiponitrile;3-methyladipic acid;3-methylhexanedioic acid;HMDB00555;
Molecular Weight:160.16778
Formula:C7H12O4
CAS:3058-01-3
Isomeric SMILES:CC(CCC(=O)O)CC(=O)O
Canonical SMILES:CC(CCC(=O)O)CC(=O)O
InChI:InChI=1/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m1/s1
Experimental Water Solubility:248 mg/mL at 26 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 248.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:33.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.65 [MEYLAN,WM & HOWARD,PH (1995)]; 0.81 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:266024
PubChem CID:12292
ChemIDplus:
CHEBI:
HMDB:|HMDB00555|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|3_methyladipic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00637 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00555||

HMDB_EXPERIMENTAL_HSQC: HMDB00555||

HMDB_PREDICTED_HNMR: HMDB00555 ||

HMDB_PREDICTED_CNMR: HMDB00555 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O161118,21010N_AN_AN_AN_A
2O151017,188N_AN_AN_AN_A
3O149181110N_AN_AN_AN_A
4O1381798N_AN_AN_AN_A
5C3231822,21,19,125529.5N_AN_AN_A
6C2221723,20,10,112231.9N_AN_AN_A
7C2211623,18,8,94443.8N_AN_AN_A
8C2201522,17,6,73333.3N_AN_AN_A
9C1191423,3,4,51120.1N_AN_AN_A
10C4181316,14,2177177.5N_AN_AN_A
11C4171215,13,2066177.5N_AN_AN_A
12H2216N_AN_A12.35N_AN_AN_A
13H1115N_AN_A12.35N_AN_AN_A
14H12723N_AN_A1.98N_AN_AN_A
15H10622N_AN_A1.52N_AN_AN_A
16H11622N_AN_A1.52N_AN_AN_A
17H8521N_AN_A2.065N_AN_AN_A
18H9521N_AN_A2.315N_AN_AN_A
19H6420N_AN_A2.23N_AN_AN_A
20H7420N_AN_A2.23N_AN_AN_A
21H3319N_AN_A1.06N_AN_AN_A
22H4319N_AN_A1.06N_AN_AN_A
23H5319N_AN_A1.06N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00555||

C12N14 Mass data:160.073558874
C13N14 Mass data:167.097042738
C12N15 Mass data:160.073558874
C13N15 Mass data:167.097042738

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 I1
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: