Standard Compound Records

Database Entry: cq_10115

2D-Structure

3D-Structure

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Basic Information

Name:4-Heptyloxybenzoic acid
Synonyms:4-Heptyloxybenzoic acid;15872-42-1;4-(Heptyloxy)benzoic acid;EINECS 239-995-3;4-heptoxybenzoic acid
Molecular Weight:236.3068
Formula:C14H20O3
CAS:15872-42-1
Isomeric SMILES:CCCCCCCOC1=CC=C(C=C1)C(=O)O
Canonical SMILES:CCCCCCCOC1=CC=C(C=C1)C(=O)O
InChI:InChI=1/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):5.94 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14274
PubChem SID:662017
PubChem CID:85154
ChemIDplus:015872421
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H6431N_AN_A0.96N_AN_AN_A
2H7431N_AN_A0.96N_AN_AN_A
3H8431N_AN_A0.96N_AN_AN_A
4H11633N_AN_A1.33N_AN_AN_A
5H12633N_AN_A1.33N_AN_AN_A
6H15835N_AN_A1.29N_AN_AN_A
7H16835N_AN_A1.29N_AN_AN_A
8H191037N_AN_A1.29N_AN_AN_A
9H201037N_AN_A1.29N_AN_AN_A
10H17936N_AN_A1.29N_AN_AN_A
11H18936N_AN_A1.29N_AN_AN_A
12H13734N_AN_A1.74N_AN_AN_A
13H14734N_AN_A1.74N_AN_AN_A
14H9532N_AN_A4.06N_AN_AN_A
15H10532N_AN_A4.06N_AN_AN_A
16C3261524,30,477131.0N_AN_AN_A
17C3271525,30,587131.0N_AN_AN_A
18C3241426,29,299114.5N_AN_AN_A
19C3251427,29,3109114.5N_AN_AN_A
20C4301826,27,281212122.0N_AN_AN_A
21C4291724,25,231313162.5N_AN_AN_A
22C4281630,21,221414169.5N_AN_AN_A
23C131196,7,8,331114.1N_AN_AN_A
24C2332111,12,31,352222.7N_AN_AN_A
25C2352315,16,33,373331.8N_AN_AN_A
26C2372519,20,35,364429.3N_AN_AN_A
27C2362417,18,37,345525.9N_AN_AN_A
28C2342213,14,36,326629.6N_AN_AN_A
29C232209,10,34,23111168.8N_AN_AN_A
30O2111281515N_AN_AN_AN_A
31O221228,11615N_AN_AN_AN_A
32O231329,321717N_AN_AN_AN_A
33H4326N_AN_A8.09N_AN_AN_A
34H5327N_AN_A8.09N_AN_AN_A
35H2224N_AN_A7.14N_AN_AN_A
36H3225N_AN_A7.14N_AN_AN_A
37H1122N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:236.141244508
C13N14 Mass data:250.188212237
C12N15 Mass data:236.141244508
C13N15 Mass data:250.188212237

Miscellanea

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