Standard Compound Records

Database Entry: cq_17628

2D-Structure

3D-Structure

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Basic Information

Name:2,2-Dimethylsuccinic acid
Synonyms:2,2-Dimethylsuccinic acid;2,2,-Dimethylsuccinate;2,2-Dimethyl Succinate;2,2-Dimethyl Succinic acid;2,2-Dimethylbutanedioate;2,2-Dimethylbutanedioic acid;alpha,alpha-Dimethyl-succinate;alpha,alpha-Dimethyl-succinic acid
Molecular Weight:146.1412
Formula:C6H10O4
CAS:597-43-3
Isomeric SMILES:[H]OC(=O)C([H])([H])C(C(=O)O[H])(C([H])([H])[H])C([H])([H])[H]
Canonical SMILES:
InChI:InChI=1/C6H10O4/c1-6(2,5(9)10)3-4(7)8/h3H2,1-2H3,(H,7,8)(H,9,10)
Experimental Water Solubility:70 mg/mL at 14 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:89.9 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.41 [Predicted by ALOGPS]; -0.2 [Predicted by PubChem via XLOGP]; 0.08 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:11701
ChemIDplus:
CHEBI:
HMDB:|HMDB02074|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_2_dimethylsuccinic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00743 ||

HMDB_EXPERIMENTAL_HNMR: HMDB02074||

HMDB_EXPERIMENTAL_HSQC: HMDB02074||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O14816,299N_AN_AN_AN_A
2O13715,177N_AN_AN_AN_A
3O12616109N_AN_AN_AN_A
4O1151587N_AN_AN_AN_A
5C4201319,17,18,166640.9N_AN_AN_A
6C2191220,15,9,103349.4N_AN_AN_A
7C1171120,3,4,51124.3N_AN_AN_A
8C1181120,6,7,82124.3N_AN_AN_A
9C4161014,12,2055179.0N_AN_AN_A
10C415913,11,1944177.5N_AN_AN_A
11H2214N_AN_A12.35N_AN_AN_A
12H1113N_AN_A12.35N_AN_AN_A
13H9419N_AN_A2.42N_AN_AN_A
14H10419N_AN_A2.42N_AN_AN_A
15H3317N_AN_A1.24N_AN_AN_A
16H4317N_AN_A1.24N_AN_AN_A
17H6318N_AN_A1.24N_AN_AN_A
18H7318N_AN_A1.24N_AN_AN_A
19H8318N_AN_A1.24N_AN_AN_A
20H5317N_AN_A1.24N_AN_AN_A

Mass Spectra related

C12N14 Mass data:146.057908809
C13N14 Mass data:152.078037836
C12N15 Mass data:146.057908809
C13N15 Mass data:152.078037836

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: