2-[(3-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate

C23H26ClO4- — CID 134105396

IUPAC2-[(3-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C(C(C2=C([O-])CC(C)(C)CC2=O)c2cccc(Cl)c2)C(=O)C1
InChIInChI=1S/C23H27ClO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(24)8-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-20,27H,9-12H2,1-4H3/p-1
InChIKeyFYWRTRIQWSJIJX-UHFFFAOYSA-M
MW401.91 g/mol
LogP4.00
Rot. Bonds3

About 2-[(3-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate

2-[(3-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate (PubChem CID 134105396) has the molecular formula C23H26ClO4- and a molecular weight of 401.91 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Name2-[(3-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
PubChem CID134105396
Molecular FormulaC23H26ClO4-
Molecular Weight401.91 g/mol
Exact Mass401.15
IUPAC Name2-[(3-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C(C(C2=C([O-])CC(C)(C)CC2=O)c2cccc(Cl)c2)C(=O)C1
InChIInChI=1S/C23H27ClO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(24)8-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-20,27H,9-12H2,1-4H3/p-1
InChIKeyFYWRTRIQWSJIJX-UHFFFAOYSA-M
XLogP4.00
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.91
LogP ≤ 54.00
H-Bond Donors ≤ 50
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-[(3-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The IUPAC name of 2-[(3-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate (CID 134105396) is 2-[(3-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate.
What is the SMILES notation for 2-[(3-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The canonical SMILES for 2-[(3-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate is CC1(C)CC(=O)C(C(C2=C([O-])CC(C)(C)CC2=O)c2cccc(Cl)c2)C(=O)C1.
What is the InChIKey of 2-[(3-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The InChIKey is FYWRTRIQWSJIJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27ClO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(24)8-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-20,27H,9-12H2,1-4H3/p-1.
What are the key properties of 2-[(3-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
2-[(3-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate has a molecular weight of 401.91 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate is sourced from PubChem (CID 134105396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).