(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one

C13H16O2 — CID 5373780

IUPAC(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one
SMILESCOc1ccc(/C=C/C(=O)C(C)C)cc1
InChIInChI=1S/C13H16O2/c1-10(2)13(14)9-6-11-4-7-12(15-3)8-5-11/h4-10H,1-3H3/b9-6+
InChIKeyZIXVMEYRFPMOAV-RMKNXTFCSA-N
MW204.27 g/mol
LogP2.93
Rot. Bonds4

About (E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one

(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one (PubChem CID 5373780) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one
PubChem CID5373780
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one
SMILESCOc1ccc(/C=C/C(=O)C(C)C)cc1
InChIInChI=1S/C13H16O2/c1-10(2)13(14)9-6-11-4-7-12(15-3)8-5-11/h4-10H,1-3H3/b9-6+
InChIKeyZIXVMEYRFPMOAV-RMKNXTFCSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one?
The IUPAC name of (E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one (CID 5373780) is (E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one is COc1ccc(/C=C/C(=O)C(C)C)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one?
The InChIKey is ZIXVMEYRFPMOAV-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H16O2/c1-10(2)13(14)9-6-11-4-7-12(15-3)8-5-11/h4-10H,1-3H3/b9-6+.
What are the key properties of (E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one?
(E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one has a molecular weight of 204.27 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-4-methylpent-1-en-3-one is sourced from PubChem (CID 5373780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).