[(1S,2R)-2-chlorocyclohept-3-en-1-yl] acetate

C9H13ClO2 — CID 130762210

IUPAC[(1S,2R)-2-chlorocyclohept-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CCCC=C[C@H]1Cl
InChIInChI=1S/C9H13ClO2/c1-7(11)12-9-6-4-2-3-5-8(9)10/h3,5,8-9H,2,4,6H2,1H3/t8-,9+/m1/s1
InChIKeyGDZSTPBBGOBUEG-BDAKNGLRSA-N
MW188.65 g/mol
LogP2.27
Rot. Bonds1

About [(1S,2R)-2-chlorocyclohept-3-en-1-yl] acetate

[(1S,2R)-2-chlorocyclohept-3-en-1-yl] acetate (PubChem CID 130762210) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is [(1S,2R)-2-chlorocyclohept-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2R)-2-chlorocyclohept-3-en-1-yl] acetate
PubChem CID130762210
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name[(1S,2R)-2-chlorocyclohept-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1CCCC=C[C@H]1Cl
InChIInChI=1S/C9H13ClO2/c1-7(11)12-9-6-4-2-3-5-8(9)10/h3,5,8-9H,2,4,6H2,1H3/t8-,9+/m1/s1
InChIKeyGDZSTPBBGOBUEG-BDAKNGLRSA-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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Related Compounds

[(3Z,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate
CID 14015816
[(3E,6S,7S,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate
CID 14015817
[(3Z,6S,7S,9Z)-7-chloropentadeca-3,9-dien-1-yn-6-yl] acetate
CID 15714776
[(3E,6S,7S,9Z)-7-chloropentadeca-3,9-dien-1-yn-6-yl] acetate
CID 15714777
[(3Z,6R,7R,9Z,12Z)-7-chloropentadeca-3,9,12-trien-1-yn-6-yl] acetate
CID 162940009
[(3Z,6R,7S,9Z,12E)-6-chloropentadeca-3,9,12-trien-1-yn-7-yl] acetate
CID 162994868
(4-Chlorocyclohept-2-en-1-yl) acetate
CID 12936437
[(E)-10-chlorodec-6-enyl] acetate
CID 102121416
Cyclooct-4-en-1-yl 2-chloroacetate
CID 129773768
(1alpha,2beta,3alpha,6beta)-3,6-Dichlorocyclohex-4-ene-1,2-diyl diacetate
CID 139066925
1-Chloro-4-acetoxy-8-nonene
CID 20386074
[(E)-dec-8-en-4-yl] 2-chloroacetate
CID 87697577

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-chlorocyclohept-3-en-1-yl] acetate?
The IUPAC name of [(1S,2R)-2-chlorocyclohept-3-en-1-yl] acetate (CID 130762210) is [(1S,2R)-2-chlorocyclohept-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2R)-2-chlorocyclohept-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2R)-2-chlorocyclohept-3-en-1-yl] acetate is CC(=O)O[C@H]1CCCC=C[C@H]1Cl.
What is the InChIKey of [(1S,2R)-2-chlorocyclohept-3-en-1-yl] acetate?
The InChIKey is GDZSTPBBGOBUEG-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-7(11)12-9-6-4-2-3-5-8(9)10/h3,5,8-9H,2,4,6H2,1H3/t8-,9+/m1/s1.
What are the key properties of [(1S,2R)-2-chlorocyclohept-3-en-1-yl] acetate?
[(1S,2R)-2-chlorocyclohept-3-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 [(1S,2R)-2-chlorocyclohept-3-en-1-yl] acetate is sourced from PubChem (CID 130762210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).