3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one

C16H24O2 — CID 54345317

IUPAC3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CC(C)(C=CC1=C(C)C(=O)CCC1(C)C)OC
InChIInChI=1S/C16H24O2/c1-7-16(5,18-6)11-8-13-12(2)14(17)9-10-15(13,3)4/h7-8,11H,1,9-10H2,2-6H3
InChIKeyUBXGSTHEZTZGHL-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.84
Rot. Bonds4

About 3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one

3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 54345317) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID54345317
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CC(C)(C=CC1=C(C)C(=O)CCC1(C)C)OC
InChIInChI=1S/C16H24O2/c1-7-16(5,18-6)11-8-13-12(2)14(17)9-10-15(13,3)4/h7-8,11H,1,9-10H2,2-6H3
InChIKeyUBXGSTHEZTZGHL-UHFFFAOYSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-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 3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one (CID 54345317) is 3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one is C=CC(C)(C=CC1=C(C)C(=O)CCC1(C)C)OC.
What is the InChIKey of 3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is UBXGSTHEZTZGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-7-16(5,18-6)11-8-13-12(2)14(17)9-10-15(13,3)4/h7-8,11H,1,9-10H2,2-6H3.
What are the key properties of 3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one?
3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 248.37 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylpenta-1,4-dienyl)-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 54345317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).