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

C12H19ClO2 — CID 131871895

IUPAC[(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C=C[C@@H](Cl)CCC1
InChIInChI=1S/C12H19ClO2/c1-12(2,3)11(14)15-10-6-4-5-9(13)7-8-10/h7-10H,4-6H2,1-3H3/t9-,10+/m0/s1
InChIKeyBVZUCKTZRWRPMV-VHSXEESVSA-N
MW230.74 g/mol
LogP3.29
Rot. Bonds1

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

[(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate (PubChem CID 131871895) has the molecular formula C12H19ClO2 and a molecular weight of 230.74 g/mol. Its IUPAC name is [(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate
PubChem CID131871895
Molecular FormulaC12H19ClO2
Molecular Weight230.74 g/mol
Exact Mass230.11
IUPAC Name[(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C=C[C@@H](Cl)CCC1
InChIInChI=1S/C12H19ClO2/c1-12(2,3)11(14)15-10-6-4-5-9(13)7-8-10/h7-10H,4-6H2,1-3H3/t9-,10+/m0/s1
InChIKeyBVZUCKTZRWRPMV-VHSXEESVSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.74
LogP ≤ 53.29
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

(4-chlorocyclohept-2-en-1-yl) acetate
CID 12936437
[(1R,4S)-4-hydroxycyclohex-2-en-1-yl] 2,2-dimethylpropanoate
CID 15263359
[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl] 2,2-dimethylpropanoate
CID 12846337
[(3R)-1-cyclopentyl-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate
CID 146628757
[1-(2-methylcyclohexyl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate
CID 146660261
cyclohept-2-en-1-yl 2,2,2-trifluoroacetate
CID 10465632
[2-[(2-methylpropan-2-yl)oxy]cyclopentyl] 2,2-dimethylpropanoate
CID 118593263
[(1S,2E,6S)-6-(2,2-dimethylpropanoyl)-6-methylcyclooct-2-en-1-yl] 2,2-dimethylpropanoate
CID 162467867
cyclohex-2-en-1-yl 4,4-dicyano-2,2,3-trimethylbut-3-enoate
CID 134867014
[(3R)-1-(3-methylcyclohexyl)-3,6-dihydro-2H-pyridin-3-yl] 2,2-dimethylpropanoate
CID 146628673
tert-butyl [(2E)-4-hydroxycyclooct-2-en-1-yl] carbonate
CID 118458845
[(2E)-4-[(2-methylpropan-2-yl)oxy]cyclooct-2-en-1-yl] N-tert-butylcarbamate
CID 118458844

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate (CID 131871895) is [(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1C=C[C@@H](Cl)CCC1.
What is the InChIKey of [(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate?
The InChIKey is BVZUCKTZRWRPMV-VHSXEESVSA-N. The full InChI is InChI=1S/C12H19ClO2/c1-12(2,3)11(14)15-10-6-4-5-9(13)7-8-10/h7-10H,4-6H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of [(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate?
[(1R,4S)-4-chlorocyclohept-2-en-1-yl] 2,2-dimethylpropanoate has a molecular weight of 230.74 g/mol, XLogP of 3.29, 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 131871895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).