(1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one

C13H14O — CID 143010156

IUPAC(1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one
SMILESC=CCC(=O)/C=C/c1ccccc1C
InChIInChI=1S/C13H14O/c1-3-6-13(14)10-9-12-8-5-4-7-11(12)2/h3-5,7-10H,1,6H2,2H3/b10-9+
InChIKeyAETROUDEEBVONQ-MDZDMXLPSA-N
MW186.25 g/mol
LogP3.15
Rot. Bonds4

About (1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one

(1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one (PubChem CID 143010156) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is (1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one.

Molecular Properties

Compound Name(1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one
PubChem CID143010156
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name(1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one
SMILESC=CCC(=O)/C=C/c1ccccc1C
InChIInChI=1S/C13H14O/c1-3-6-13(14)10-9-12-8-5-4-7-11(12)2/h3-5,7-10H,1,6H2,2H3/b10-9+
InChIKeyAETROUDEEBVONQ-MDZDMXLPSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one?
The IUPAC name of (1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one (CID 143010156) is (1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one.
What is the SMILES notation for (1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one?
The canonical SMILES for (1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one is C=CCC(=O)/C=C/c1ccccc1C.
What is the InChIKey of (1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one?
The InChIKey is AETROUDEEBVONQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H14O/c1-3-6-13(14)10-9-12-8-5-4-7-11(12)2/h3-5,7-10H,1,6H2,2H3/b10-9+.
What are the key properties of (1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one?
(1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one has a molecular weight of 186.25 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(2-methylphenyl)hexa-1,5-dien-3-one is sourced from PubChem (CID 143010156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).