[2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate

C25H27ClO4 — CID 21304650

IUPAC[2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(-c3ccc(Cl)cc3)cc2C)C(=O)CC(C)(C)C1
InChIInChI=1S/C25H27ClO4/c1-6-29-24(28)30-21-14-25(4,5)13-20(27)23(21)22-15(2)11-18(12-16(22)3)17-7-9-19(26)10-8-17/h7-12H,6,13-14H2,1-5H3
InChIKeyJKKBWUPJSBSGIB-UHFFFAOYSA-N
MW426.94 g/mol
LogP6.90
Rot. Bonds4

About [2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate

[2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate (PubChem CID 21304650) has the molecular formula C25H27ClO4 and a molecular weight of 426.94 g/mol. Its IUPAC name is [2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate
PubChem CID21304650
Molecular FormulaC25H27ClO4
Molecular Weight426.94 g/mol
Exact Mass426.16
IUPAC Name[2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(-c3ccc(Cl)cc3)cc2C)C(=O)CC(C)(C)C1
InChIInChI=1S/C25H27ClO4/c1-6-29-24(28)30-21-14-25(4,5)13-20(27)23(21)22-15(2)11-18(12-16(22)3)17-7-9-19(26)10-8-17/h7-12H,6,13-14H2,1-5H3
InChIKeyJKKBWUPJSBSGIB-UHFFFAOYSA-N
XLogP6.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate?
The IUPAC name of [2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate (CID 21304650) is [2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate.
What is the SMILES notation for [2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate?
The canonical SMILES for [2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(C)cc(-c3ccc(Cl)cc3)cc2C)C(=O)CC(C)(C)C1.
What is the InChIKey of [2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate?
The InChIKey is JKKBWUPJSBSGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClO4/c1-6-29-24(28)30-21-14-25(4,5)13-20(27)23(21)22-15(2)11-18(12-16(22)3)17-7-9-19(26)10-8-17/h7-12H,6,13-14H2,1-5H3.
What are the key properties of [2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate?
[2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate has a molecular weight of 426.94 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate is sourced from PubChem (CID 21304650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).