2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

C18H22O3 — CID 11000652

IUPAC2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCCC(O)=C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O
InChIInChI=1S/C18H22O3/c1-5-14(19)18-15(20)8-13(9-16(18)21)17-11(3)6-10(2)7-12(17)4/h6-7,13,19H,5,8-9H2,1-4H3/b18-14-
InChIKeyVWMWNVLYXWBXMU-JXAWBTAJSA-N
MW286.37 g/mol
LogP3.85
Rot. Bonds2

About 2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (PubChem CID 11000652) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
PubChem CID11000652
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCCC(O)=C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O
InChIInChI=1S/C18H22O3/c1-5-14(19)18-15(20)8-13(9-16(18)21)17-11(3)6-10(2)7-12(17)4/h6-7,13,19H,5,8-9H2,1-4H3/b18-14-
InChIKeyVWMWNVLYXWBXMU-JXAWBTAJSA-N
XLogP3.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.85
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-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)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

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (CID 11000652) is 2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is CCC(O)=C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O.
What is the InChIKey of 2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The InChIKey is VWMWNVLYXWBXMU-JXAWBTAJSA-N. The full InChI is InChI=1S/C18H22O3/c1-5-14(19)18-15(20)8-13(9-16(18)21)17-11(3)6-10(2)7-12(17)4/h6-7,13,19H,5,8-9H2,1-4H3/b18-14-.
What are the key properties of 2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione has a molecular weight of 286.37 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 11000652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).