[(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate

C12H17Cl3O2 — CID 102379789

IUPAC[(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](Cl)C(C)(C)C=C1C(Cl)CCl
InChIInChI=1S/C12H17Cl3O2/c1-7(16)17-10-4-11(15)12(2,3)5-8(10)9(14)6-13/h5,9-11H,4,6H2,1-3H3/t9?,10-,11+/m1/s1
InChIKeyJWBXMFUDGZOKJO-ZOCYIJKUSA-N
MW299.63 g/mol
LogP3.73
Rot. Bonds3

About [(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate

[(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate (PubChem CID 102379789) has the molecular formula C12H17Cl3O2 and a molecular weight of 299.63 g/mol. Its IUPAC name is [(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
PubChem CID102379789
Molecular FormulaC12H17Cl3O2
Molecular Weight299.63 g/mol
Exact Mass298.03
IUPAC Name[(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@H](Cl)C(C)(C)C=C1C(Cl)CCl
InChIInChI=1S/C12H17Cl3O2/c1-7(16)17-10-4-11(15)12(2,3)5-8(10)9(14)6-13/h5,9-11H,4,6H2,1-3H3/t9?,10-,11+/m1/s1
InChIKeyJWBXMFUDGZOKJO-ZOCYIJKUSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.63
LogP ≤ 53.73
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

(1r,5r)-2-Methyl-5-(1-methyl-1-chloroethyl)-2-cyclohexen-1-yl acetate
CID 129738740
[(1R,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 11200074
[(1R,5S)-5-bromo-2-[(1R)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 11292185
1-(5,5-Dimethylcyclohexen-1-yl)ethyl 2-chloroacetate
CID 85957756
1-[(3S)-3-(chloromethyl)-3-ethylcyclopropen-1-yl]ethyl acetate
CID 146246610
1-(4,4-Dimethylcyclohexen-1-yl)ethyl 2-chloroacetate
CID 156880646
(4-Chloro-2,6-dimethylcyclohex-2-en-1-yl) acetate
CID 164165888
[(1R,5S)-5-bromo-2-[(1R)-1,2-dichloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 11198705
[(1R,5S)-5-bromo-2-(2-bromo-1-chloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 21767880
[5-Bromo-2-(1-bromo-2-chloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 72747754
[5-Bromo-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 85432340
[(1S,5S)-5-bromo-2-(1-bromo-2-chloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 101756913

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate (CID 102379789) is [(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C[C@H](Cl)C(C)(C)C=C1C(Cl)CCl.
What is the InChIKey of [(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate?
The InChIKey is JWBXMFUDGZOKJO-ZOCYIJKUSA-N. The full InChI is InChI=1S/C12H17Cl3O2/c1-7(16)17-10-4-11(15)12(2,3)5-8(10)9(14)6-13/h5,9-11H,4,6H2,1-3H3/t9?,10-,11+/m1/s1.
What are the key properties of [(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate?
[(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate has a molecular weight of 299.63 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-5-chloro-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 102379789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).