6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid

C15H18O3 — CID 43120555

IUPAC6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(C(O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C15H18O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-3,6-9,12-14,16H,4-5H2,1H3,(H,17,18)
InChIKeyMJMWDDSRJAZQBT-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.70
Rot. Bonds3

About 6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid

6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 43120555) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID43120555
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(C(O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C15H18O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-3,6-9,12-14,16H,4-5H2,1H3,(H,17,18)
InChIKeyMJMWDDSRJAZQBT-UHFFFAOYSA-N
XLogP2.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid (CID 43120555) is 6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(C(O)C2CC=CCC2C(=O)O)cc1.
What is the InChIKey of 6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is MJMWDDSRJAZQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-10-6-8-11(9-7-10)14(16)12-4-2-3-5-13(12)15(17)18/h2-3,6-9,12-14,16H,4-5H2,1H3,(H,17,18).
What are the key properties of 6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid?
6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 43120555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).