4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid

C32H52O3 — CID 67791494

IUPAC4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
SMILESCCCCCCCCOc1ccc(C(=O)O)c(C2CCC(C3CCC(CCCCC)CC3)CC2)c1
InChIInChI=1S/C32H52O3/c1-3-5-7-8-9-11-23-35-29-21-22-30(32(33)34)31(24-29)28-19-17-27(18-20-28)26-15-13-25(14-16-26)12-10-6-4-2/h21-22,24-28H,3-20,23H2,1-2H3,(H,33,34)
InChIKeyKPFMDJDYMRCTOP-UHFFFAOYSA-N
MW484.77 g/mol
LogP9.78
Rot. Bonds15

About 4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid

4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid (PubChem CID 67791494) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is 4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid.

Molecular Properties

Compound Name4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
PubChem CID67791494
Molecular FormulaC32H52O3
Molecular Weight484.77 g/mol
Exact Mass484.39
IUPAC Name4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
SMILESCCCCCCCCOc1ccc(C(=O)O)c(C2CCC(C3CCC(CCCCC)CC3)CC2)c1
InChIInChI=1S/C32H52O3/c1-3-5-7-8-9-11-23-35-29-21-22-30(32(33)34)31(24-29)28-19-17-27(18-20-28)26-15-13-25(14-16-26)12-10-6-4-2/h21-22,24-28H,3-20,23H2,1-2H3,(H,33,34)
InChIKeyKPFMDJDYMRCTOP-UHFFFAOYSA-N
XLogP9.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(2-methylprop-2-enoyloxy)hexoxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid
CID 70389163
4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172765540
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid
CID 172773419
2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene
CID 19008042
4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172861784
4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172717464
2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid
CID 172812929
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
4-oxo-4-[6-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]hexoxy]butanoic acid
CID 162775623
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139

Frequently Asked Questions

What is the IUPAC name of 4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid?
The IUPAC name of 4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid (CID 67791494) is 4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid.
What is the SMILES notation for 4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid?
The canonical SMILES for 4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid is CCCCCCCCOc1ccc(C(=O)O)c(C2CCC(C3CCC(CCCCC)CC3)CC2)c1.
What is the InChIKey of 4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid?
The InChIKey is KPFMDJDYMRCTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O3/c1-3-5-7-8-9-11-23-35-29-21-22-30(32(33)34)31(24-29)28-19-17-27(18-20-28)26-15-13-25(14-16-26)12-10-6-4-2/h21-22,24-28H,3-20,23H2,1-2H3,(H,33,34).
What are the key properties of 4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid?
4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid has a molecular weight of 484.77 g/mol, XLogP of 9.78, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]benzoic acid is sourced from PubChem (CID 67791494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).