1-(3-methoxy-4-methylphenyl)pent-4-en-1-one

C13H16O2 — CID 114974988

IUPAC1-(3-methoxy-4-methylphenyl)pent-4-en-1-one
SMILESC=CCCC(=O)c1ccc(C)c(OC)c1
InChIInChI=1S/C13H16O2/c1-4-5-6-12(14)11-8-7-10(2)13(9-11)15-3/h4,7-9H,1,5-6H2,2-3H3
InChIKeyHBWWYKOAAQLEJS-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.15
Rot. Bonds5

About 1-(3-methoxy-4-methylphenyl)pent-4-en-1-one

1-(3-methoxy-4-methylphenyl)pent-4-en-1-one (PubChem CID 114974988) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(3-methoxy-4-methylphenyl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(3-methoxy-4-methylphenyl)pent-4-en-1-one
PubChem CID114974988
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name1-(3-methoxy-4-methylphenyl)pent-4-en-1-one
SMILESC=CCCC(=O)c1ccc(C)c(OC)c1
InChIInChI=1S/C13H16O2/c1-4-5-6-12(14)11-8-7-10(2)13(9-11)15-3/h4,7-9H,1,5-6H2,2-3H3
InChIKeyHBWWYKOAAQLEJS-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)pent-4-en-1-one
CID 146006736
1-(3-methoxy-4-methylphenyl)propan-1-one
CID 71349712
1-(3,4-diethoxyphenyl)pent-4-en-1-one
CID 114974982
1-(4-chloro-3-methylphenyl)pent-4-en-1-one
CID 114974964
3-cyclopentyl-1-(3-methoxy-4-methylphenyl)propan-1-one
CID 114192912
2-(4-bromophenyl)-1-(3-methoxy-4-methylphenyl)ethanone
CID 61055896
2-(4-iodophenyl)-1-(3-methoxy-4-methylphenyl)ethanone
CID 114974195
4-(3-methoxy-4-methylphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 24727267
2-(2,5-dimethylphenyl)-1-(3-methoxy-4-methylphenyl)ethanone
CID 63527525
(E)-4-(3-methoxy-4-methylphenyl)pent-3-enoic acid
CID 57379628
3-methoxy-4-methyl-N-[(E)-pent-3-enyl]benzamide
CID 115628304
2-cyclopentyl-1-(3-methoxy-4-methylphenyl)ethanone
CID 114969347

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-methylphenyl)pent-4-en-1-one?
The IUPAC name of 1-(3-methoxy-4-methylphenyl)pent-4-en-1-one (CID 114974988) is 1-(3-methoxy-4-methylphenyl)pent-4-en-1-one.
What is the SMILES notation for 1-(3-methoxy-4-methylphenyl)pent-4-en-1-one?
The canonical SMILES for 1-(3-methoxy-4-methylphenyl)pent-4-en-1-one is C=CCCC(=O)c1ccc(C)c(OC)c1.
What is the InChIKey of 1-(3-methoxy-4-methylphenyl)pent-4-en-1-one?
The InChIKey is HBWWYKOAAQLEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-5-6-12(14)11-8-7-10(2)13(9-11)15-3/h4,7-9H,1,5-6H2,2-3H3.
What are the key properties of 1-(3-methoxy-4-methylphenyl)pent-4-en-1-one?
1-(3-methoxy-4-methylphenyl)pent-4-en-1-one has a molecular weight of 204.27 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-methylphenyl)pent-4-en-1-one is sourced from PubChem (CID 114974988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).