2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione

C15H16O3 — CID 86081854

IUPAC2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1=C(O)CCc1ccccc1
InChIInChI=1S/C15H16O3/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-3,5-6,18H,4,7-10H2
InChIKeyARWXHYIBGHTTCN-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.75
Rot. Bonds3

About 2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione

2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione (PubChem CID 86081854) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione
PubChem CID86081854
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1=C(O)CCc1ccccc1
InChIInChI=1S/C15H16O3/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-3,5-6,18H,4,7-10H2
InChIKeyARWXHYIBGHTTCN-UHFFFAOYSA-N
XLogP2.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione 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

2-[1-hydroxy-2-(3-methoxyphenyl)ethylidene]cyclohexane-1,3-dione
CID 13464735
(2E)-2-(4-phenylbutylidene)cyclopentan-1-one
CID 15530011
lanthanum;3-phenylpropanoic acid
CID 174887955
3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one
CID 171979446
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
oxane;3-phenylpropanoic acid
CID 175586375
disodium;(Z)-2,3-bis(2-phenylethyl)but-2-enedioate
CID 66648612
(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135759638
methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate
CID 11108350
3-amino-2-benzylcyclohex-2-en-1-one
CID 11206449
3-phenylpropanethioic S-acid;3-phenyl-1-sulfonylpropan-1-ol
CID 159424009
2-diazo-3-oxo-5-phenylpentanoic acid
CID 57109065

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione?
The IUPAC name of 2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione (CID 86081854) is 2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione?
The canonical SMILES for 2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione is O=C1CCCC(=O)C1=C(O)CCc1ccccc1.
What is the InChIKey of 2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione?
The InChIKey is ARWXHYIBGHTTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c16-12-7-4-8-13(17)15(12)14(18)10-9-11-5-2-1-3-6-11/h1-3,5-6,18H,4,7-10H2.
What are the key properties of 2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione?
2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione has a molecular weight of 244.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3-phenylpropylidene)cyclohexane-1,3-dione is sourced from PubChem (CID 86081854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).