[2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate

C14H20O3 — CID 71411786

IUPAC[2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate
SMILESCC1=C(C=CC(=O)COC=O)C(C)(C)CCC1
InChIInChI=1S/C14H20O3/c1-11-5-4-8-14(2,3)13(11)7-6-12(16)9-17-10-15/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyDQMJLEBNZUUJBI-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.81
Rot. Bonds5

About [2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate

[2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate (PubChem CID 71411786) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is [2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate.

Molecular Properties

Compound Name[2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate
PubChem CID71411786
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name[2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate
SMILESCC1=C(C=CC(=O)COC=O)C(C)(C)CCC1
InChIInChI=1S/C14H20O3/c1-11-5-4-8-14(2,3)13(11)7-6-12(16)9-17-10-15/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyDQMJLEBNZUUJBI-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate 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 [2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate?
The IUPAC name of [2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate (CID 71411786) is [2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate.
What is the SMILES notation for [2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate?
The canonical SMILES for [2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate is CC1=C(C=CC(=O)COC=O)C(C)(C)CCC1.
What is the InChIKey of [2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate?
The InChIKey is DQMJLEBNZUUJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11-5-4-8-14(2,3)13(11)7-6-12(16)9-17-10-15/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of [2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate?
[2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate has a molecular weight of 236.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enyl] formate is sourced from PubChem (CID 71411786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).