1-(2-methylphenyl)hex-2-en-1-one

C13H16O — CID 66890387

IUPAC1-(2-methylphenyl)hex-2-en-1-one
SMILESCCCC=CC(=O)c1ccccc1C
InChIInChI=1S/C13H16O/c1-3-4-5-10-13(14)12-9-7-6-8-11(12)2/h5-10H,3-4H2,1-2H3
InChIKeyZAWGKCJSZHDEAK-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.53
Rot. Bonds4

About 1-(2-methylphenyl)hex-2-en-1-one

1-(2-methylphenyl)hex-2-en-1-one (PubChem CID 66890387) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-(2-methylphenyl)hex-2-en-1-one.

Molecular Properties

Compound Name1-(2-methylphenyl)hex-2-en-1-one
PubChem CID66890387
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name1-(2-methylphenyl)hex-2-en-1-one
SMILESCCCC=CC(=O)c1ccccc1C
InChIInChI=1S/C13H16O/c1-3-4-5-10-13(14)12-9-7-6-8-11(12)2/h5-10H,3-4H2,1-2H3
InChIKeyZAWGKCJSZHDEAK-UHFFFAOYSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-1-(2-methylphenyl)prop-2-en-1-one
CID 76951491
(E)-1-(2-hydroxyphenyl)dodec-2-en-1-one
CID 14840067
(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane
CID 91348083
(E)-1-(2-methoxyphenyl)hept-2-en-1-one
CID 19567082
CID 175447632
CID 175447632
deca-2,4,6-trienoic acid;toluene
CID 86643557
(E)-1-(2-methylphenyl)-3-[3-[(E)-3-(2-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 58692940
(E)-3-(2-hydroxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 164898916
(E)-1-naphthalen-2-ylhex-2-en-1-one
CID 22625485
1-(2-methylphenyl)butane-1,2-dione
CID 69199618
[(Z)-hex-2-enoyl] 2-hydroxybenzoate
CID 170323978
(E)-1-(2-methylphenyl)-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 18292568

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)hex-2-en-1-one?
The IUPAC name of 1-(2-methylphenyl)hex-2-en-1-one (CID 66890387) is 1-(2-methylphenyl)hex-2-en-1-one.
What is the SMILES notation for 1-(2-methylphenyl)hex-2-en-1-one?
The canonical SMILES for 1-(2-methylphenyl)hex-2-en-1-one is CCCC=CC(=O)c1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)hex-2-en-1-one?
The InChIKey is ZAWGKCJSZHDEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-3-4-5-10-13(14)12-9-7-6-8-11(12)2/h5-10H,3-4H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)hex-2-en-1-one?
1-(2-methylphenyl)hex-2-en-1-one has a molecular weight of 188.27 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)hex-2-en-1-one is sourced from PubChem (CID 66890387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).