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

C10H13ClO3 — CID 11096037

IUPAC(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) acetate
SMILESCC(=O)OC1=C(Cl)C(=O)CC(C)(C)C1
InChIInChI=1S/C10H13ClO3/c1-6(12)14-8-5-10(2,3)4-7(13)9(8)11/h4-5H2,1-3H3
InChIKeyGSSMPLBNPAHWAS-UHFFFAOYSA-N
MW216.66 g/mol
LogP2.39
Rot. Bonds1

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

(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) acetate (PubChem CID 11096037) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) acetate.

Molecular Properties

Compound Name(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) acetate
PubChem CID11096037
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Name(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) acetate
SMILESCC(=O)OC1=C(Cl)C(=O)CC(C)(C)C1
InChIInChI=1S/C10H13ClO3/c1-6(12)14-8-5-10(2,3)4-7(13)9(8)11/h4-5H2,1-3H3
InChIKeyGSSMPLBNPAHWAS-UHFFFAOYSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 52.39
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) acetate?
The IUPAC name of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) acetate (CID 11096037) is (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) acetate.
What is the SMILES notation for (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) acetate?
The canonical SMILES for (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) acetate is CC(=O)OC1=C(Cl)C(=O)CC(C)(C)C1.
What is the InChIKey of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) acetate?
The InChIKey is GSSMPLBNPAHWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-6(12)14-8-5-10(2,3)4-7(13)9(8)11/h4-5H2,1-3H3.
What are the key properties of (2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) acetate?
(2-chloro-5,5-dimethyl-3-oxocyclohexen-1-yl) acetate has a molecular weight of 216.66 g/mol, XLogP of 2.39, 1 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) acetate is sourced from PubChem (CID 11096037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).