[(1R,4S)-4-chlorocyclohept-2-en-1-yl] acetate

C9H13ClO2 — CID 12936438

IUPAC[(1R,4S)-4-chlorocyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](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/t8-,9+/m0/s1
InChIKeyKIIKWOGAJRFPAJ-DTWKUNHWSA-N
MW188.65 g/mol
LogP2.27
Rot. Bonds1

About [(1R,4S)-4-chlorocyclohept-2-en-1-yl] acetate

[(1R,4S)-4-chlorocyclohept-2-en-1-yl] acetate (PubChem CID 12936438) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is [(1R,4S)-4-chlorocyclohept-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S)-4-chlorocyclohept-2-en-1-yl] acetate
PubChem CID12936438
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name[(1R,4S)-4-chlorocyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](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/t8-,9+/m0/s1
InChIKeyKIIKWOGAJRFPAJ-DTWKUNHWSA-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 [(1R,4S)-4-chlorocyclohept-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S)-4-chlorocyclohept-2-en-1-yl] acetate (CID 12936438) is [(1R,4S)-4-chlorocyclohept-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S)-4-chlorocyclohept-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S)-4-chlorocyclohept-2-en-1-yl] acetate is CC(=O)O[C@H]1C=C[C@@H](Cl)CCC1.
What is the InChIKey of [(1R,4S)-4-chlorocyclohept-2-en-1-yl] acetate?
The InChIKey is KIIKWOGAJRFPAJ-DTWKUNHWSA-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/t8-,9+/m0/s1.
What are the key properties of [(1R,4S)-4-chlorocyclohept-2-en-1-yl] acetate?
[(1R,4S)-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 [(1R,4S)-4-chlorocyclohept-2-en-1-yl] acetate is sourced from PubChem (CID 12936438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).