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

C11H17ClO2 — CID 10632545

IUPAC[(1R,4R)-4-chlorocyclohex-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C=C[C@H](Cl)CC1
InChIInChI=1S/C11H17ClO2/c1-11(2,3)10(13)14-9-6-4-8(12)5-7-9/h4,6,8-9H,5,7H2,1-3H3/t8-,9-/m0/s1
InChIKeyWAHROFCIVFNPSR-IUCAKERBSA-N
MW216.71 g/mol
LogP2.90
Rot. Bonds1

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

[(1R,4R)-4-chlorocyclohex-2-en-1-yl] 2,2-dimethylpropanoate (PubChem CID 10632545) has the molecular formula C11H17ClO2 and a molecular weight of 216.71 g/mol. Its IUPAC name is [(1R,4R)-4-chlorocyclohex-2-en-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,4R)-4-chlorocyclohex-2-en-1-yl] 2,2-dimethylpropanoate
PubChem CID10632545
Molecular FormulaC11H17ClO2
Molecular Weight216.71 g/mol
Exact Mass216.09
IUPAC Name[(1R,4R)-4-chlorocyclohex-2-en-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1C=C[C@H](Cl)CC1
InChIInChI=1S/C11H17ClO2/c1-11(2,3)10(13)14-9-6-4-8(12)5-7-9/h4,6,8-9H,5,7H2,1-3H3/t8-,9-/m0/s1
InChIKeyWAHROFCIVFNPSR-IUCAKERBSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 52.90
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'}

Analyze [(1R,4R)-4-chlorocyclohex-2-en-1-yl] 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate
CID 134980785
Propanoic acid, 2,2-dimethyl-, 2-cyclohexen-1-yl ester
CID 11030452
cis-1-Acetoxy-4-chloro-2-cyclohexene
CID 11137633
cis-3-Acetoxy-6-chlorocyclohexene
CID 12936434
(4-Chlorocyclohex-2-en-1-yl) acetate
CID 12936435
5-Chlorovaleric acid, oct-3-en-2-yl ester
CID 5353033
(4-Chlorocyclohept-2-en-1-yl) acetate
CID 12936437
[(1S)-cyclohex-2-en-1-yl] 2,2-dimethylpropanoate
CID 101673882
[(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate
CID 130934636
[(1S,4R)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate
CID 134980872
(4-Chloro-3-methylcyclohex-2-en-1-yl) acetate
CID 129993563
[(1R)-4-chlorocyclohex-2-en-1-yl] acetate
CID 142254290

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-chlorocyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,4R)-4-chlorocyclohex-2-en-1-yl] 2,2-dimethylpropanoate (CID 10632545) is [(1R,4R)-4-chlorocyclohex-2-en-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,4R)-4-chlorocyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,4R)-4-chlorocyclohex-2-en-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1C=C[C@H](Cl)CC1.
What is the InChIKey of [(1R,4R)-4-chlorocyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
The InChIKey is WAHROFCIVFNPSR-IUCAKERBSA-N. The full InChI is InChI=1S/C11H17ClO2/c1-11(2,3)10(13)14-9-6-4-8(12)5-7-9/h4,6,8-9H,5,7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of [(1R,4R)-4-chlorocyclohex-2-en-1-yl] 2,2-dimethylpropanoate?
[(1R,4R)-4-chlorocyclohex-2-en-1-yl] 2,2-dimethylpropanoate has a molecular weight of 216.71 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-chlorocyclohex-2-en-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10632545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).