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

C9H13ClO2 — CID 12936437

IUPAC(4-chlorocyclohept-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC(Cl)CCC1
InChIInChI=1S/C9H13ClO2/c1-7(11)12-9-4-2-3-8(10)5-6-9/h5-6,8-9H,2-4H2,1H3
InChIKeyKIIKWOGAJRFPAJ-UHFFFAOYSA-N
MW188.65 g/mol
LogP2.27
Rot. Bonds1

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

(4-chlorocyclohept-2-en-1-yl) acetate (PubChem CID 12936437) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is (4-chlorocyclohept-2-en-1-yl) acetate.

Molecular Properties

Compound Name(4-chlorocyclohept-2-en-1-yl) acetate
PubChem CID12936437
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name(4-chlorocyclohept-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC(Cl)CCC1
InChIInChI=1S/C9H13ClO2/c1-7(11)12-9-4-2-3-8(10)5-6-9/h5-6,8-9H,2-4H2,1H3
InChIKeyKIIKWOGAJRFPAJ-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.27
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-chlorocyclohept-2-en-1-yl) acetate?
The IUPAC name of (4-chlorocyclohept-2-en-1-yl) acetate (CID 12936437) is (4-chlorocyclohept-2-en-1-yl) acetate.
What is the SMILES notation for (4-chlorocyclohept-2-en-1-yl) acetate?
The canonical SMILES for (4-chlorocyclohept-2-en-1-yl) acetate is CC(=O)OC1C=CC(Cl)CCC1.
What is the InChIKey of (4-chlorocyclohept-2-en-1-yl) acetate?
The InChIKey is KIIKWOGAJRFPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-7(11)12-9-4-2-3-8(10)5-6-9/h5-6,8-9H,2-4H2,1H3.
What are the key properties of (4-chlorocyclohept-2-en-1-yl) acetate?
(4-chlorocyclohept-2-en-1-yl) acetate has a molecular weight of 188.65 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorocyclohept-2-en-1-yl) acetate is sourced from PubChem (CID 12936437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).