2-(1-pentylcyclohexyl)benzoic acid

C18H26O2 — CID 22401965

IUPAC2-(1-pentylcyclohexyl)benzoic acid
SMILESCCCCCC1(c2ccccc2C(=O)O)CCCCC1
InChIInChI=1S/C18H26O2/c1-2-3-7-12-18(13-8-4-9-14-18)16-11-6-5-10-15(16)17(19)20/h5-6,10-11H,2-4,7-9,12-14H2,1H3,(H,19,20)
InChIKeyHTYJNTOBZFSLCQ-UHFFFAOYSA-N
MW274.40 g/mol
LogP5.17
Rot. Bonds6

About 2-(1-pentylcyclohexyl)benzoic acid

2-(1-pentylcyclohexyl)benzoic acid (PubChem CID 22401965) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 2-(1-pentylcyclohexyl)benzoic acid.

Molecular Properties

Compound Name2-(1-pentylcyclohexyl)benzoic acid
PubChem CID22401965
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name2-(1-pentylcyclohexyl)benzoic acid
SMILESCCCCCC1(c2ccccc2C(=O)O)CCCCC1
InChIInChI=1S/C18H26O2/c1-2-3-7-12-18(13-8-4-9-14-18)16-11-6-5-10-15(16)17(19)20/h5-6,10-11H,2-4,7-9,12-14H2,1H3,(H,19,20)
InChIKeyHTYJNTOBZFSLCQ-UHFFFAOYSA-N
XLogP5.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.40
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-propylcyclohexyl)benzoic acid
CID 174854619
[2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone
CID 67733528
decane;phthalic acid
CID 158763790
1-(1-pentylcyclohexyl)-2-[4-(1-propylcyclohexyl)phenyl]benzene
CID 23219386
2-[(1-hexylcyclopropyl)methyl]benzene-1,3-dicarboxylic acid
CID 174389310
2-(1-phenylcyclohexyl)benzoic acid
CID 67822323
2-[1-[2-(dimethylamino)ethyl]cyclobutyl]benzamide
CID 67551440
docosane;2-hydroxybenzoic acid
CID 161423500
2-[1-(1-fluoroethyl)cyclopentyl]benzoic acid
CID 84727333
1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 63402868
(1-butylcyclobutyl)benzene
CID 57200184
1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone
CID 70444403

Frequently Asked Questions

What is the IUPAC name of 2-(1-pentylcyclohexyl)benzoic acid?
The IUPAC name of 2-(1-pentylcyclohexyl)benzoic acid (CID 22401965) is 2-(1-pentylcyclohexyl)benzoic acid.
What is the SMILES notation for 2-(1-pentylcyclohexyl)benzoic acid?
The canonical SMILES for 2-(1-pentylcyclohexyl)benzoic acid is CCCCCC1(c2ccccc2C(=O)O)CCCCC1.
What is the InChIKey of 2-(1-pentylcyclohexyl)benzoic acid?
The InChIKey is HTYJNTOBZFSLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-2-3-7-12-18(13-8-4-9-14-18)16-11-6-5-10-15(16)17(19)20/h5-6,10-11H,2-4,7-9,12-14H2,1H3,(H,19,20).
What are the key properties of 2-(1-pentylcyclohexyl)benzoic acid?
2-(1-pentylcyclohexyl)benzoic acid has a molecular weight of 274.40 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pentylcyclohexyl)benzoic acid is sourced from PubChem (CID 22401965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).