3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-dione

C18H22O2 — CID 10563992

IUPAC3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-dione
SMILESCC(=O)C(CC1=CCC(c2ccccc2)CC1)C(C)=O
InChIInChI=1S/C18H22O2/c1-13(19)18(14(2)20)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-8,17-18H,9-12H2,1-2H3
InChIKeyYXDCRWPIJZNRBA-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.06
Rot. Bonds5

About 3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-dione

3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-dione (PubChem CID 10563992) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-dione
PubChem CID10563992
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-dione
SMILESCC(=O)C(CC1=CCC(c2ccccc2)CC1)C(C)=O
InChIInChI=1S/C18H22O2/c1-13(19)18(14(2)20)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-8,17-18H,9-12H2,1-2H3
InChIKeyYXDCRWPIJZNRBA-UHFFFAOYSA-N
XLogP4.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-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

[4-(3-methylbut-2-enyl)cyclohex-3-en-1-yl]benzene
CID 134966809
N'-[(4R)-4-phenylcyclohexen-1-yl]acetohydrazide
CID 2163318
(E)-4-(4-phenylcyclohexen-1-yl)but-3-enoic acid
CID 134850934
carbonic acid;cyclohex-3-en-1-ylbenzene
CID 70561702
2-[4-(2-methoxyphenyl)cyclohexen-1-yl]acetic acid
CID 175497484
1-(2-methylpropyl)-4-[4-[[4-[4-(2-methylpropyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]benzene
CID 139803760
2-[(2-chloro-4-fluorophenyl)methyl]-1-(4-phenylcyclohexyl)butane-1,3-dione
CID 90208819
2-methyl-N'-[(4R)-4-phenylcyclohexen-1-yl]furan-3-carbohydrazide
CID 2386188
ethane;methanol;4-phenylcyclohexan-1-one
CID 91076562
N-[(4S)-4-phenylcyclohexen-1-yl]formamide
CID 86313094
2-[(4-phenylcyclohexyl)methyl]propanedioic acid
CID 18768944
2-methyl-N-(3-phenylcyclobutyl)propanamide
CID 166834731

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-dione?
The IUPAC name of 3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-dione (CID 10563992) is 3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-dione?
The canonical SMILES for 3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-dione is CC(=O)C(CC1=CCC(c2ccccc2)CC1)C(C)=O.
What is the InChIKey of 3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-dione?
The InChIKey is YXDCRWPIJZNRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-13(19)18(14(2)20)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-8,17-18H,9-12H2,1-2H3.
What are the key properties of 3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-dione?
3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-dione has a molecular weight of 270.37 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylcyclohexen-1-yl)methyl]pentane-2,4-dione is sourced from PubChem (CID 10563992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).