10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid

C32H54O5 — CID 151006342

IUPAC10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
SMILESCCCCCCOc1cccc(CCCCCCCCCC(=O)O)c1CCCCCCCCCC(=O)O
InChIInChI=1S/C32H54O5/c1-2-3-4-19-27-37-30-24-20-22-28(21-15-11-7-5-9-13-17-25-31(33)34)29(30)23-16-12-8-6-10-14-18-26-32(35)36/h20,22,24H,2-19,21,23,25-27H2,1H3,(H,33,34)(H,35,36)
InChIKeyLVDYQPVZPZVWPD-UHFFFAOYSA-N
MW518.78 g/mol
LogP9.14
Rot. Bonds26

About 10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid

10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid (PubChem CID 151006342) has the molecular formula C32H54O5 and a molecular weight of 518.78 g/mol. Its IUPAC name is 10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid.

Molecular Properties

Compound Name10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
PubChem CID151006342
Molecular FormulaC32H54O5
Molecular Weight518.78 g/mol
Exact Mass518.40
IUPAC Name10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
SMILESCCCCCCOc1cccc(CCCCCCCCCC(=O)O)c1CCCCCCCCCC(=O)O
InChIInChI=1S/C32H54O5/c1-2-3-4-19-27-37-30-24-20-22-28(21-15-11-7-5-9-13-17-25-31(33)34)29(30)23-16-12-8-6-10-14-18-26-32(35)36/h20,22,24H,2-19,21,23,25-27H2,1H3,(H,33,34)(H,35,36)
InChIKeyLVDYQPVZPZVWPD-UHFFFAOYSA-N
XLogP9.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
CID 152622243
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
CID 151550347
4-(2,3-dihexylphenoxy)butane-1-sulfonic acid
CID 101315403
3-(2,3-diheptylphenoxy)propane-1-sulfonic acid
CID 101315499
hexanoic acid;2-hexylbenzene-1,3-diol
CID 175405171
3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
CID 19922033
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
6-[2-(2-carboxyethyl)-3-[6-(4-oxo-8-propylchromen-7-yl)oxyhexyl]phenoxy]hexanoic acid
CID 10460591
bis(2,3-dihexylphenyl) carbonate
CID 67179233
8-[3-hexyl-6-[7-(hydroxymethoxy)heptyl]-2-octylphenyl]octanoic acid
CID 20726028
(2,3-diheptylphenyl) octyl carbonate
CID 67182532

Frequently Asked Questions

What is the IUPAC name of 10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid?
The IUPAC name of 10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid (CID 151006342) is 10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid.
What is the SMILES notation for 10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid?
The canonical SMILES for 10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid is CCCCCCOc1cccc(CCCCCCCCCC(=O)O)c1CCCCCCCCCC(=O)O.
What is the InChIKey of 10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid?
The InChIKey is LVDYQPVZPZVWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O5/c1-2-3-4-19-27-37-30-24-20-22-28(21-15-11-7-5-9-13-17-25-31(33)34)29(30)23-16-12-8-6-10-14-18-26-32(35)36/h20,22,24H,2-19,21,23,25-27H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid?
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid has a molecular weight of 518.78 g/mol, XLogP of 9.14, 26 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid is sourced from PubChem (CID 151006342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).