2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene

C20H34O2 — CID 134991026

IUPAC2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene
SMILESCCOC(/C=C/C(C)=C/CC1=C(C)CCCC1(C)C)OCC
InChIInChI=1S/C20H34O2/c1-7-21-19(22-8-2)14-12-16(3)11-13-18-17(4)10-9-15-20(18,5)6/h11-12,14,19H,7-10,13,15H2,1-6H3/b14-12+,16-11+
InChIKeyPCNWHDAUFGIYAC-LOAPMXLUSA-N
MW306.49 g/mol
LogP5.80
Rot. Bonds8

About 2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene

2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene (PubChem CID 134991026) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene
PubChem CID134991026
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene
SMILESCCOC(/C=C/C(C)=C/CC1=C(C)CCCC1(C)C)OCC
InChIInChI=1S/C20H34O2/c1-7-21-19(22-8-2)14-12-16(3)11-13-18-17(4)10-9-15-20(18,5)6/h11-12,14,19H,7-10,13,15H2,1-6H3/b14-12+,16-11+
InChIKeyPCNWHDAUFGIYAC-LOAPMXLUSA-N
XLogP5.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene 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-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene (CID 134991026) is 2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene is CCOC(/C=C/C(C)=C/CC1=C(C)CCCC1(C)C)OCC.
What is the InChIKey of 2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene?
The InChIKey is PCNWHDAUFGIYAC-LOAPMXLUSA-N. The full InChI is InChI=1S/C20H34O2/c1-7-21-19(22-8-2)14-12-16(3)11-13-18-17(4)10-9-15-20(18,5)6/h11-12,14,19H,7-10,13,15H2,1-6H3/b14-12+,16-11+.
What are the key properties of 2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene?
2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene has a molecular weight of 306.49 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-6,6-diethoxy-3-methylhexa-2,4-dienyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 134991026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).