5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid

C21H32O3 — CID 19832858

IUPAC5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid
SMILESCCCCCC(C)(C)c1cc(C2CCCCC2)cc(C(=O)O)c1O
InChIInChI=1S/C21H32O3/c1-4-5-9-12-21(2,3)18-14-16(15-10-7-6-8-11-15)13-17(19(18)22)20(23)24/h13-15,22H,4-12H2,1-3H3,(H,23,24)
InChIKeyLRADQEZWQFEUBT-UHFFFAOYSA-N
MW332.48 g/mol
LogP6.00
Rot. Bonds7

About 5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid

5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid (PubChem CID 19832858) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid.

Molecular Properties

Compound Name5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid
PubChem CID19832858
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid
SMILESCCCCCC(C)(C)c1cc(C2CCCCC2)cc(C(=O)O)c1O
InChIInChI=1S/C21H32O3/c1-4-5-9-12-21(2,3)18-14-16(15-10-7-6-8-11-15)13-17(19(18)22)20(23)24/h13-15,22H,4-12H2,1-3H3,(H,23,24)
InChIKeyLRADQEZWQFEUBT-UHFFFAOYSA-N
XLogP6.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 56.00
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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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid?
The IUPAC name of 5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid (CID 19832858) is 5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid.
What is the SMILES notation for 5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid?
The canonical SMILES for 5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid is CCCCCC(C)(C)c1cc(C2CCCCC2)cc(C(=O)O)c1O.
What is the InChIKey of 5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid?
The InChIKey is LRADQEZWQFEUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-4-5-9-12-21(2,3)18-14-16(15-10-7-6-8-11-15)13-17(19(18)22)20(23)24/h13-15,22H,4-12H2,1-3H3,(H,23,24).
What are the key properties of 5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid?
5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid has a molecular weight of 332.48 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid is sourced from PubChem (CID 19832858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).