3-phenylhex-3-en-2-one

C12H14O — CID 130637770

IUPAC3-phenylhex-3-en-2-one
SMILESCCC=C(C(C)=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-3-7-12(10(2)13)11-8-5-4-6-9-11/h4-9H,3H2,1-2H3
InChIKeyZPZJQZIKYWZBKF-UHFFFAOYSA-N
MW174.24 g/mol
LogP3.07
Rot. Bonds3

About 3-phenylhex-3-en-2-one

3-phenylhex-3-en-2-one (PubChem CID 130637770) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-phenylhex-3-en-2-one.

Molecular Properties

Compound Name3-phenylhex-3-en-2-one
PubChem CID130637770
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name3-phenylhex-3-en-2-one
SMILESCCC=C(C(C)=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-3-7-12(10(2)13)11-8-5-4-6-9-11/h4-9H,3H2,1-2H3
InChIKeyZPZJQZIKYWZBKF-UHFFFAOYSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.07
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

(E)-1,2-diphenylpent-2-en-1-one
CID 14568344
ethyl 2-phenylpent-2-enoate
CID 148550128
2-methyl-1-phenylpent-2-en-1-one
CID 130638834
2-hydroxy-1-phenylpent-2-en-1-one
CID 154192343
6-methyl-2-phenylhepta-2,5-dienoic acid
CID 67553711
(Z)-2-methylidene-3-phenylhex-3-enenitrile
CID 167310558
2-methylpent-2-enyl benzoate
CID 67081704
(E)-4-(benzylamino)-3-phenylbut-3-en-2-one
CID 71608074
(Z)-4-(N-ethyl-2-methylanilino)-3-phenylbut-3-en-2-one
CID 134192833
1-bromobut-1-enylbenzene
CID 73187599
diphenylmethanone;propanal
CID 159329764
1-methoxybut-1-enylbenzene
CID 69305429

Frequently Asked Questions

What is the IUPAC name of 3-phenylhex-3-en-2-one?
The IUPAC name of 3-phenylhex-3-en-2-one (CID 130637770) is 3-phenylhex-3-en-2-one.
What is the SMILES notation for 3-phenylhex-3-en-2-one?
The canonical SMILES for 3-phenylhex-3-en-2-one is CCC=C(C(C)=O)c1ccccc1.
What is the InChIKey of 3-phenylhex-3-en-2-one?
The InChIKey is ZPZJQZIKYWZBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-7-12(10(2)13)11-8-5-4-6-9-11/h4-9H,3H2,1-2H3.
What are the key properties of 3-phenylhex-3-en-2-one?
3-phenylhex-3-en-2-one has a molecular weight of 174.24 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylhex-3-en-2-one is sourced from PubChem (CID 130637770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).