[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate

C29H26O4 — CID 46904838

IUPAC[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate
SMILESCC1(C)CC(=O)C=C(c2ccc(COC(=O)C(c3ccccc3)c3ccccc3)cc2)C1=O
InChIInChI=1S/C29H26O4/c1-29(2)18-24(30)17-25(27(29)31)21-15-13-20(14-16-21)19-33-28(32)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-17,26H,18-19H2,1-2H3
InChIKeyQLDHTRVQPSVEJW-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.51
Rot. Bonds6

About [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate

[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate (PubChem CID 46904838) has the molecular formula C29H26O4 and a molecular weight of 438.52 g/mol. Its IUPAC name is [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate.

Molecular Properties

Compound Name[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate
PubChem CID46904838
Molecular FormulaC29H26O4
Molecular Weight438.52 g/mol
Exact Mass438.18
IUPAC Name[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate
SMILESCC1(C)CC(=O)C=C(c2ccc(COC(=O)C(c3ccccc3)c3ccccc3)cc2)C1=O
InChIInChI=1S/C29H26O4/c1-29(2)18-24(30)17-25(27(29)31)21-15-13-20(14-16-21)19-33-28(32)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-17,26H,18-19H2,1-2H3
InChIKeyQLDHTRVQPSVEJW-UHFFFAOYSA-N
XLogP5.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate?
The IUPAC name of [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate (CID 46904838) is [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate.
What is the SMILES notation for [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate?
The canonical SMILES for [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate is CC1(C)CC(=O)C=C(c2ccc(COC(=O)C(c3ccccc3)c3ccccc3)cc2)C1=O.
What is the InChIKey of [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate?
The InChIKey is QLDHTRVQPSVEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O4/c1-29(2)18-24(30)17-25(27(29)31)21-15-13-20(14-16-21)19-33-28(32)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-17,26H,18-19H2,1-2H3.
What are the key properties of [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate?
[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate has a molecular weight of 438.52 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl 2,2-diphenylacetate is sourced from PubChem (CID 46904838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).