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

C26H29ClO4 — CID 23390511

IUPAC[2-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(C)c(-c3ccc(Cl)cc3)c2C)C(=O)CC(C)(C)C1
InChIInChI=1S/C26H29ClO4/c1-7-30-25(29)31-21-14-26(5,6)13-20(28)24(21)23-16(3)12-15(2)22(17(23)4)18-8-10-19(27)11-9-18/h8-12H,7,13-14H2,1-6H3
InChIKeyLUESXLBXMGGQSL-UHFFFAOYSA-N
MW440.97 g/mol
LogP7.21
Rot. Bonds4

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

[2-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate (PubChem CID 23390511) has the molecular formula C26H29ClO4 and a molecular weight of 440.97 g/mol. Its IUPAC name is [2-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate.

Molecular Properties

Compound Name[2-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate
PubChem CID23390511
Molecular FormulaC26H29ClO4
Molecular Weight440.97 g/mol
Exact Mass440.18
IUPAC Name[2-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(C)c(-c3ccc(Cl)cc3)c2C)C(=O)CC(C)(C)C1
InChIInChI=1S/C26H29ClO4/c1-7-30-25(29)31-21-14-26(5,6)13-20(28)24(21)23-16(3)12-15(2)22(17(23)4)18-8-10-19(27)11-9-18/h8-12H,7,13-14H2,1-6H3
InChIKeyLUESXLBXMGGQSL-UHFFFAOYSA-N
XLogP7.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate?
The IUPAC name of [2-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate (CID 23390511) is [2-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate.
What is the SMILES notation for [2-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate?
The canonical SMILES for [2-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(C)cc(C)c(-c3ccc(Cl)cc3)c2C)C(=O)CC(C)(C)C1.
What is the InChIKey of [2-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate?
The InChIKey is LUESXLBXMGGQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClO4/c1-7-30-25(29)31-21-14-26(5,6)13-20(28)24(21)23-16(3)12-15(2)22(17(23)4)18-8-10-19(27)11-9-18/h8-12H,7,13-14H2,1-6H3.
What are the key properties of [2-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate?
[2-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate has a molecular weight of 440.97 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-chlorophenyl)-2,4,6-trimethylphenyl]-5,5-dimethyl-3-oxocyclohexen-1-yl] ethyl carbonate is sourced from PubChem (CID 23390511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).