4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid

C15H16O4 — CID 21416379

IUPAC4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid
SMILESCC1CC=CC(OC(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H16O4/c1-10-3-2-4-13(9-10)19-15(18)12-7-5-11(6-8-12)14(16)17/h2,4-8,10,13H,3,9H2,1H3,(H,16,17)
InChIKeyQHPMCMOXQAKKIK-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.90
Rot. Bonds3

About 4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid

4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid (PubChem CID 21416379) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid
PubChem CID21416379
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid
SMILESCC1CC=CC(OC(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H16O4/c1-10-3-2-4-13(9-10)19-15(18)12-7-5-11(6-8-12)14(16)17/h2,4-8,10,13H,3,9H2,1H3,(H,16,17)
InChIKeyQHPMCMOXQAKKIK-UHFFFAOYSA-N
XLogP2.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid?
The IUPAC name of 4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid (CID 21416379) is 4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid.
What is the SMILES notation for 4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid?
The canonical SMILES for 4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid is CC1CC=CC(OC(=O)c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid?
The InChIKey is QHPMCMOXQAKKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-10-3-2-4-13(9-10)19-15(18)12-7-5-11(6-8-12)14(16)17/h2,4-8,10,13H,3,9H2,1H3,(H,16,17).
What are the key properties of 4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid?
4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylcyclohex-2-en-1-yl)oxycarbonylbenzoic acid is sourced from PubChem (CID 21416379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).