(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate

C22H21ClO3 — CID 71517027

IUPAC(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate
SMILESCC1(C)CC(=O)C(Cl)=C(OC(=O)C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H21ClO3/c1-22(2)13-17(24)20(23)18(14-22)26-21(25)19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19H,13-14H2,1-2H3
InChIKeyCIEIYZQIKOJGGD-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.20
Rot. Bonds4

About (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate

(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate (PubChem CID 71517027) has the molecular formula C22H21ClO3 and a molecular weight of 368.86 g/mol. Its IUPAC name is (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate.

Molecular Properties

Compound Name(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate
PubChem CID71517027
Molecular FormulaC22H21ClO3
Molecular Weight368.86 g/mol
Exact Mass368.12
IUPAC Name(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate
SMILESCC1(C)CC(=O)C(Cl)=C(OC(=O)C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H21ClO3/c1-22(2)13-17(24)20(23)18(14-22)26-21(25)19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19H,13-14H2,1-2H3
InChIKeyCIEIYZQIKOJGGD-UHFFFAOYSA-N
XLogP5.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate?
The IUPAC name of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate (CID 71517027) is (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate.
What is the SMILES notation for (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate?
The canonical SMILES for (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate is CC1(C)CC(=O)C(Cl)=C(OC(=O)C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate?
The InChIKey is CIEIYZQIKOJGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO3/c1-22(2)13-17(24)20(23)18(14-22)26-21(25)19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,19H,13-14H2,1-2H3.
What are the key properties of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate?
(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate has a molecular weight of 368.86 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) 2,2-diphenylacetate is sourced from PubChem (CID 71517027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).