5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one

C13H20O4 — CID 70094740

IUPAC5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one
SMILESC/C=C(/C)C1C(OC)C(=O)C=CC1(OC)OC
InChIInChI=1S/C13H20O4/c1-6-9(2)11-12(15-3)10(14)7-8-13(11,16-4)17-5/h6-8,11-12H,1-5H3/b9-6-
InChIKeyFUSGCYGETBUIDQ-TWGQIWQCSA-N
MW240.30 g/mol
LogP1.71
Rot. Bonds4

About 5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one

5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one (PubChem CID 70094740) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one
PubChem CID70094740
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one
SMILESC/C=C(/C)C1C(OC)C(=O)C=CC1(OC)OC
InChIInChI=1S/C13H20O4/c1-6-9(2)11-12(15-3)10(14)7-8-13(11,16-4)17-5/h6-8,11-12H,1-5H3/b9-6-
InChIKeyFUSGCYGETBUIDQ-TWGQIWQCSA-N
XLogP1.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one 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 5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one?
The IUPAC name of 5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one (CID 70094740) is 5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one.
What is the SMILES notation for 5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one?
The canonical SMILES for 5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one is C/C=C(/C)C1C(OC)C(=O)C=CC1(OC)OC.
What is the InChIKey of 5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one?
The InChIKey is FUSGCYGETBUIDQ-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H20O4/c1-6-9(2)11-12(15-3)10(14)7-8-13(11,16-4)17-5/h6-8,11-12H,1-5H3/b9-6-.
What are the key properties of 5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one?
5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one has a molecular weight of 240.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one is sourced from PubChem (CID 70094740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).