(4-chlorocyclohex-2-en-1-yl) acetate

C8H11ClO2 — CID 12936435

IUPAC(4-chlorocyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC(Cl)CC1
InChIInChI=1S/C8H11ClO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2,4,7-8H,3,5H2,1H3
InChIKeyARSNARDHPXBWSO-UHFFFAOYSA-N
MW174.63 g/mol
LogP1.88
Rot. Bonds1

About (4-chlorocyclohex-2-en-1-yl) acetate

(4-chlorocyclohex-2-en-1-yl) acetate (PubChem CID 12936435) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is (4-chlorocyclohex-2-en-1-yl) acetate.

Molecular Properties

Compound Name(4-chlorocyclohex-2-en-1-yl) acetate
PubChem CID12936435
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name(4-chlorocyclohex-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC(Cl)CC1
InChIInChI=1S/C8H11ClO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2,4,7-8H,3,5H2,1H3
InChIKeyARSNARDHPXBWSO-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorocyclohex-2-en-1-yl) acetate?
The IUPAC name of (4-chlorocyclohex-2-en-1-yl) acetate (CID 12936435) is (4-chlorocyclohex-2-en-1-yl) acetate.
What is the SMILES notation for (4-chlorocyclohex-2-en-1-yl) acetate?
The canonical SMILES for (4-chlorocyclohex-2-en-1-yl) acetate is CC(=O)OC1C=CC(Cl)CC1.
What is the InChIKey of (4-chlorocyclohex-2-en-1-yl) acetate?
The InChIKey is ARSNARDHPXBWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-6(10)11-8-4-2-7(9)3-5-8/h2,4,7-8H,3,5H2,1H3.
What are the key properties of (4-chlorocyclohex-2-en-1-yl) acetate?
(4-chlorocyclohex-2-en-1-yl) acetate has a molecular weight of 174.63 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorocyclohex-2-en-1-yl) acetate is sourced from PubChem (CID 12936435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).