4-methylidene-6-phenylhexan-3-one

C13H16O — CID 13485260

IUPAC4-methylidene-6-phenylhexan-3-one
SMILESC=C(CCc1ccccc1)C(=O)CC
InChIInChI=1S/C13H16O/c1-3-13(14)11(2)9-10-12-7-5-4-6-8-12/h4-8H,2-3,9-10H2,1H3
InChIKeyPLNRVZDIUCQSAX-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.15
Rot. Bonds5

About 4-methylidene-6-phenylhexan-3-one

4-methylidene-6-phenylhexan-3-one (PubChem CID 13485260) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 4-methylidene-6-phenylhexan-3-one.

Molecular Properties

Compound Name4-methylidene-6-phenylhexan-3-one
PubChem CID13485260
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name4-methylidene-6-phenylhexan-3-one
SMILESC=C(CCc1ccccc1)C(=O)CC
InChIInChI=1S/C13H16O/c1-3-13(14)11(2)9-10-12-7-5-4-6-8-12/h4-8H,2-3,9-10H2,1H3
InChIKeyPLNRVZDIUCQSAX-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-methylidene-6-phenylhexan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methanamine;1-phenylpentan-3-one
CID 167492251
propanoyl 3-phenylpropanoate
CID 19437711
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
(4Z)-4-methyl-5-(2-phenylethyl)octa-4,7-dien-3-one
CID 11368501
(3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione
CID 11623032
lanthanum;3-phenylpropanoic acid
CID 174887955
ethane;3-phenylpropanoyl chloride
CID 90742356
2,3-dioxo-5-phenylpentanoic acid
CID 54131380
2-phenylethanol;propanoic acid
CID 70495468
1-[4-(methoxymethyl)phenyl]-3-methylideneheptan-4-one
CID 163761751
4-ethyl-1-phenylhexan-3-one
CID 71072308
4-phenylbutan-2-one;prop-1-ene
CID 166128425

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-6-phenylhexan-3-one?
The IUPAC name of 4-methylidene-6-phenylhexan-3-one (CID 13485260) is 4-methylidene-6-phenylhexan-3-one.
What is the SMILES notation for 4-methylidene-6-phenylhexan-3-one?
The canonical SMILES for 4-methylidene-6-phenylhexan-3-one is C=C(CCc1ccccc1)C(=O)CC.
What is the InChIKey of 4-methylidene-6-phenylhexan-3-one?
The InChIKey is PLNRVZDIUCQSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-3-13(14)11(2)9-10-12-7-5-4-6-8-12/h4-8H,2-3,9-10H2,1H3.
What are the key properties of 4-methylidene-6-phenylhexan-3-one?
4-methylidene-6-phenylhexan-3-one has a molecular weight of 188.27 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-6-phenylhexan-3-one is sourced from PubChem (CID 13485260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).