3-methoxypenta-1,4-dien-3-ylcyclohexane

C12H20O — CID 12506201

IUPAC3-methoxypenta-1,4-dien-3-ylcyclohexane
SMILESC=CC(C=C)(OC)C1CCCCC1
InChIInChI=1S/C12H20O/c1-4-12(5-2,13-3)11-9-7-6-8-10-11/h4-5,11H,1-2,6-10H2,3H3
InChIKeyBLRLNLHMZYGYDU-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.32
Rot. Bonds4

About 3-methoxypenta-1,4-dien-3-ylcyclohexane

3-methoxypenta-1,4-dien-3-ylcyclohexane (PubChem CID 12506201) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-methoxypenta-1,4-dien-3-ylcyclohexane.

Molecular Properties

Compound Name3-methoxypenta-1,4-dien-3-ylcyclohexane
PubChem CID12506201
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3-methoxypenta-1,4-dien-3-ylcyclohexane
SMILESC=CC(C=C)(OC)C1CCCCC1
InChIInChI=1S/C12H20O/c1-4-12(5-2,13-3)11-9-7-6-8-10-11/h4-5,11H,1-2,6-10H2,3H3
InChIKeyBLRLNLHMZYGYDU-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methoxypenta-1,4-dien-3-ylcyclohexane 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 3-methoxypenta-1,4-dien-3-ylcyclohexane?
The IUPAC name of 3-methoxypenta-1,4-dien-3-ylcyclohexane (CID 12506201) is 3-methoxypenta-1,4-dien-3-ylcyclohexane.
What is the SMILES notation for 3-methoxypenta-1,4-dien-3-ylcyclohexane?
The canonical SMILES for 3-methoxypenta-1,4-dien-3-ylcyclohexane is C=CC(C=C)(OC)C1CCCCC1.
What is the InChIKey of 3-methoxypenta-1,4-dien-3-ylcyclohexane?
The InChIKey is BLRLNLHMZYGYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-4-12(5-2,13-3)11-9-7-6-8-10-11/h4-5,11H,1-2,6-10H2,3H3.
What are the key properties of 3-methoxypenta-1,4-dien-3-ylcyclohexane?
3-methoxypenta-1,4-dien-3-ylcyclohexane has a molecular weight of 180.29 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypenta-1,4-dien-3-ylcyclohexane is sourced from PubChem (CID 12506201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).