2-[(2,4-dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

C23H26Cl2O4 — CID 2830701

IUPAC2-[(2,4-dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C23H26Cl2O4/c1-22(2)8-15(26)20(16(27)9-22)19(13-6-5-12(24)7-14(13)25)21-17(28)10-23(3,4)11-18(21)29/h5-7,19-20,28H,8-11H2,1-4H3
InChIKeyDQTUPAIZFSEFNI-UHFFFAOYSA-N
MW437.36 g/mol
LogP5.85
Rot. Bonds3

About 2-[(2,4-dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(2,4-dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 2830701) has the molecular formula C23H26Cl2O4 and a molecular weight of 437.36 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID2830701
Molecular FormulaC23H26Cl2O4
Molecular Weight437.36 g/mol
Exact Mass436.12
IUPAC Name2-[(2,4-dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Cl)cc2Cl)C(=O)C1
InChIInChI=1S/C23H26Cl2O4/c1-22(2)8-15(26)20(16(27)9-22)19(13-6-5-12(24)7-14(13)25)21-17(28)10-23(3,4)11-18(21)29/h5-7,19-20,28H,8-11H2,1-4H3
InChIKeyDQTUPAIZFSEFNI-UHFFFAOYSA-N
XLogP5.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.36
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(2,4-dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 2830701) is 2-[(2,4-dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(2,4-dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Cl)cc2Cl)C(=O)C1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is DQTUPAIZFSEFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2O4/c1-22(2)8-15(26)20(16(27)9-22)19(13-6-5-12(24)7-14(13)25)21-17(28)10-23(3,4)11-18(21)29/h5-7,19-20,28H,8-11H2,1-4H3.
What are the key properties of 2-[(2,4-dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(2,4-dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 437.36 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 2830701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).