methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate

C16H16O4 — CID 71567742

IUPACmethyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C(=O)c2ccccc2)CCC=C(C=O)C1
InChIInChI=1S/C16H16O4/c1-20-15(19)16(9-5-6-12(10-16)11-17)14(18)13-7-3-2-4-8-13/h2-4,6-8,11H,5,9-10H2,1H3
InChIKeyXDNVGWRLKIBDLC-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.34
Rot. Bonds4

About methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate

methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate (PubChem CID 71567742) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate
PubChem CID71567742
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Namemethyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C(=O)c2ccccc2)CCC=C(C=O)C1
InChIInChI=1S/C16H16O4/c1-20-15(19)16(9-5-6-12(10-16)11-17)14(18)13-7-3-2-4-8-13/h2-4,6-8,11H,5,9-10H2,1H3
InChIKeyXDNVGWRLKIBDLC-UHFFFAOYSA-N
XLogP2.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate (CID 71567742) is methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate is COC(=O)C1(C(=O)c2ccccc2)CCC=C(C=O)C1.
What is the InChIKey of methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate?
The InChIKey is XDNVGWRLKIBDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-20-15(19)16(9-5-6-12(10-16)11-17)14(18)13-7-3-2-4-8-13/h2-4,6-8,11H,5,9-10H2,1H3.
What are the key properties of methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate?
methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzoyl-3-formylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 71567742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).