14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid

C34H64O4 — CID 54174262

IUPAC14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCC1(CCCCCCCCCCCCCC(=O)O)CCCCC1
InChIInChI=1S/C34H64O4/c35-32(36)26-20-15-11-7-3-1-5-9-13-17-22-28-34(30-24-19-25-31-34)29-23-18-14-10-6-2-4-8-12-16-21-27-33(37)38/h1-31H2,(H,35,36)(H,37,38)
InChIKeyOXDOPRWHSVGUFS-UHFFFAOYSA-N
MW536.88 g/mol
LogP11.25
Rot. Bonds28

About 14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid

14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid (PubChem CID 54174262) has the molecular formula C34H64O4 and a molecular weight of 536.88 g/mol. Its IUPAC name is 14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid.

Molecular Properties

Compound Name14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid
PubChem CID54174262
Molecular FormulaC34H64O4
Molecular Weight536.88 g/mol
Exact Mass536.48
IUPAC Name14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCC1(CCCCCCCCCCCCCC(=O)O)CCCCC1
InChIInChI=1S/C34H64O4/c35-32(36)26-20-15-11-7-3-1-5-9-13-17-22-28-34(30-24-19-25-31-34)29-23-18-14-10-6-2-4-8-12-16-21-27-33(37)38/h1-31H2,(H,35,36)(H,37,38)
InChIKeyOXDOPRWHSVGUFS-UHFFFAOYSA-N
XLogP11.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.88
LogP ≤ 511.25
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

hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)
CID 175890022
16-(1-chlorocyclohexyl)hexadecanoic acid
CID 174354712
1-(9-carboxynonyl)cycloundecane-1-carboxylic acid
CID 66641441
cyclohexane-1,1-dicarboxylic acid;hexanedioic acid
CID 161480417
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
2-(1-tetradecylcyclohexyl)acetic acid
CID 172766747
5-(1-hydroxycyclobutyl)pentanoic acid
CID 115071625
3-[1-(2-carboxyethyl)-4,4-dioctadecylcyclohexyl]propanoic acid
CID 139787373
1-(3-carboxypropyl)cyclodecane-1-carboxylic acid
CID 66632824
1-(4-carboxybutyl)cyclobutane-1-carboxylic acid
CID 54177362
5-[[1-(hydroxymethyl)cyclohexyl]methylamino]pentanoic acid
CID 103263075
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248

Frequently Asked Questions

What is the IUPAC name of 14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid?
The IUPAC name of 14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid (CID 54174262) is 14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid.
What is the SMILES notation for 14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid?
The canonical SMILES for 14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid is O=C(O)CCCCCCCCCCCCCC1(CCCCCCCCCCCCCC(=O)O)CCCCC1.
What is the InChIKey of 14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid?
The InChIKey is OXDOPRWHSVGUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64O4/c35-32(36)26-20-15-11-7-3-1-5-9-13-17-22-28-34(30-24-19-25-31-34)29-23-18-14-10-6-2-4-8-12-16-21-27-33(37)38/h1-31H2,(H,35,36)(H,37,38).
What are the key properties of 14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid?
14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid has a molecular weight of 536.88 g/mol, XLogP of 11.25, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid is sourced from PubChem (CID 54174262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).