2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione

C15H14Cl2O3 — CID 134088126

IUPAC2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=C(O)c2ccc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C15H14Cl2O3/c1-15(2)6-11(18)13(12(19)7-15)14(20)9-4-3-8(16)5-10(9)17/h3-5,20H,6-7H2,1-2H3
InChIKeyZGVYTOYLJUHJHB-UHFFFAOYSA-N
MW313.18 g/mol
LogP4.22
Rot. Bonds1

About 2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione

2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 134088126) has the molecular formula C15H14Cl2O3 and a molecular weight of 313.18 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID134088126
Molecular FormulaC15H14Cl2O3
Molecular Weight313.18 g/mol
Exact Mass312.03
IUPAC Name2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(=C(O)c2ccc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C15H14Cl2O3/c1-15(2)6-11(18)13(12(19)7-15)14(20)9-4-3-8(16)5-10(9)17/h3-5,20H,6-7H2,1-2H3
InChIKeyZGVYTOYLJUHJHB-UHFFFAOYSA-N
XLogP4.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 54.22
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'}

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Related Compounds

6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one
CID 84621207
2-[(2-chloro-3-ethyl-4-methylsulfonylphenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 18725542
1-(2,4-dichlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-one
CID 5267551
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261
1-(2,4-dichlorophenyl)-3,6,6-trimethyl-5,7-dihydroindazol-4-one
CID 715222
1-(2,4-dichlorophenyl)(214C)ethanone
CID 10750217
2-(1-hydroxy-2-methylpropylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 12709011
7-chloro-10-hydroxy-3,3-dimethyl-2,4-dihydroacridine-1,9-dione
CID 623984
2-[hydroxy-(4-methyl-2-oxo-3-propyl-1,3-benzoxazol-5-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
CID 20802560
4-(2,4-dichlorophenyl)-7,7-dimethyl-2-phenyl-1,4,6,8-tetrahydroquinolin-5-one
CID 122202226
1-(2,4-dichlorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251616
2,4-dichloro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzamide
CID 673817

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione (CID 134088126) is 2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(=C(O)c2ccc(Cl)cc2Cl)C(=O)C1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is ZGVYTOYLJUHJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O3/c1-15(2)6-11(18)13(12(19)7-15)14(20)9-4-3-8(16)5-10(9)17/h3-5,20H,6-7H2,1-2H3.
What are the key properties of 2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione?
2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 313.18 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)-hydroxymethylidene]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 134088126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).