4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid

C17H24O3 — CID 56638920

IUPAC4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCCCCOc1ccc(C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C17H24O3/c1-2-3-12-20-16-10-8-14(9-11-16)13-4-6-15(7-5-13)17(18)19/h8-11,13,15H,2-7,12H2,1H3,(H,18,19)
InChIKeyLSULQWPJVUEPMM-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.22
Rot. Bonds6

About 4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid

4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid (PubChem CID 56638920) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
PubChem CID56638920
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
SMILESCCCCOc1ccc(C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C17H24O3/c1-2-3-12-20-16-10-8-14(9-11-16)13-4-6-15(7-5-13)17(18)19/h8-11,13,15H,2-7,12H2,1H3,(H,18,19)
InChIKeyLSULQWPJVUEPMM-UHFFFAOYSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.22
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

2,2-difluoroethyl 4-(4-pentoxyphenyl)cyclohexane-1-carboxylate
CID 18659031
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
CID 166645664
2,2-difluoroethyl 4-(4-octoxyphenyl)cyclohexane-1-carboxylate
CID 18659029
1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone
CID 7322868
2,4-bis(4-butoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11442043
4-[4-(prop-2-enoyloxymethoxy)phenyl]cyclohexane-1-carboxylic acid
CID 131973799
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120690624
1-cyclohexyl-4-heptoxybenzene
CID 56628106
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid (CID 56638920) is 4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid is CCCCOc1ccc(C2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is LSULQWPJVUEPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-2-3-12-20-16-10-8-14(9-11-16)13-4-6-15(7-5-13)17(18)19/h8-11,13,15H,2-7,12H2,1H3,(H,18,19).
What are the key properties of 4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid?
4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 276.38 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 56638920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).