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

C33H56O4 — CID 151550347

IUPAC10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
SMILESCCCCCCCc1cccc(CCCCCCCCCC(=O)O)c1CCCCCCCCCC(=O)O
InChIInChI=1S/C33H56O4/c1-2-3-4-11-16-22-29-24-21-25-30(23-17-12-7-5-9-14-19-27-32(34)35)31(29)26-18-13-8-6-10-15-20-28-33(36)37/h21,24-25H,2-20,22-23,26-28H2,1H3,(H,34,35)(H,36,37)
InChIKeyQAIVEUJPDMCXHZ-UHFFFAOYSA-N
MW516.81 g/mol
LogP9.70
Rot. Bonds26

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

10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid (PubChem CID 151550347) has the molecular formula C33H56O4 and a molecular weight of 516.81 g/mol. Its IUPAC name is 10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid.

Molecular Properties

Compound Name10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
PubChem CID151550347
Molecular FormulaC33H56O4
Molecular Weight516.81 g/mol
Exact Mass516.42
IUPAC Name10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
SMILESCCCCCCCc1cccc(CCCCCCCCCC(=O)O)c1CCCCCCCCCC(=O)O
InChIInChI=1S/C33H56O4/c1-2-3-4-11-16-22-29-24-21-25-30(23-17-12-7-5-9-14-19-27-32(34)35)31(29)26-18-13-8-6-10-15-20-28-33(36)37/h21,24-25H,2-20,22-23,26-28H2,1H3,(H,34,35)(H,36,37)
InChIKeyQAIVEUJPDMCXHZ-UHFFFAOYSA-N
XLogP9.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 59.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 152622243
10-[2-(9-carboxynonyl)-3-hexoxyphenyl]decanoic acid
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CID 154356590
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CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid
CID 151072261

Frequently Asked Questions

What is the IUPAC name of 10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid?
The IUPAC name of 10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid (CID 151550347) is 10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid.
What is the SMILES notation for 10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid?
The canonical SMILES for 10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid is CCCCCCCc1cccc(CCCCCCCCCC(=O)O)c1CCCCCCCCCC(=O)O.
What is the InChIKey of 10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid?
The InChIKey is QAIVEUJPDMCXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O4/c1-2-3-4-11-16-22-29-24-21-25-30(23-17-12-7-5-9-14-19-27-32(34)35)31(29)26-18-13-8-6-10-15-20-28-33(36)37/h21,24-25H,2-20,22-23,26-28H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid?
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid has a molecular weight of 516.81 g/mol, XLogP of 9.70, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid is sourced from PubChem (CID 151550347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).