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

C16H24O2 — CID 23324282

IUPAC3-[(1E)-3-methoxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CC(C)(/C=C/C1=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/b11-8+
InChIKeyUBXGSTHEZTZGHL-DHZHZOJOSA-N
MW248.37 g/mol
LogP3.84
Rot. Bonds4

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

3-[(1E)-3-methoxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 23324282) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-[(1E)-3-methoxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(1E)-3-methoxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID23324282
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name3-[(1E)-3-methoxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one
SMILESC=CC(C)(/C=C/C1=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/b11-8+
InChIKeyUBXGSTHEZTZGHL-DHZHZOJOSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-3-methoxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(1E)-3-methoxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 23324282) is 3-[(1E)-3-methoxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(1E)-3-methoxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(1E)-3-methoxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one is C=CC(C)(/C=C/C1=C(C)C(=O)CCC1(C)C)OC.
What is the InChIKey of 3-[(1E)-3-methoxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one?
The InChIKey is UBXGSTHEZTZGHL-DHZHZOJOSA-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/b11-8+.
What are the key properties of 3-[(1E)-3-methoxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one?
3-[(1E)-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-[(1E)-3-methoxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 23324282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).