(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate

C12H19ClO2 — CID 123637460

IUPAC(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate
SMILESCC1=CCC(C(C)C)CC1OC(=O)CCl
InChIInChI=1S/C12H19ClO2/c1-8(2)10-5-4-9(3)11(6-10)15-12(14)7-13/h4,8,10-11H,5-7H2,1-3H3
InChIKeyPHUMQPJPATXMOJ-UHFFFAOYSA-N
MW230.73 g/mol
LogP3.15
Rot. Bonds3

About (2-methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate

(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate (PubChem CID 123637460) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is (2-methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate.

Molecular Properties

Compound Name(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate
PubChem CID123637460
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate
SMILESCC1=CCC(C(C)C)CC1OC(=O)CCl
InChIInChI=1S/C12H19ClO2/c1-8(2)10-5-4-9(3)11(6-10)15-12(14)7-13/h4,8,10-11H,5-7H2,1-3H3
InChIKeyPHUMQPJPATXMOJ-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 53.15
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

Carvyl acetate
CID 7335
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024
Carvyl acetate, (1S,5R)-
CID 81505
Carvyl acetate, (1S,5S)-
CID 81544
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-trans)-
CID 6951358
Piperityl acetate
CID 102578
cis-Piperitol, acetate
CID 6427492
(-)-Carvyl acetate
CID 11964245
trans-Piperitol acetate
CID 6427503
(1r,5r)-2-Methyl-5-(1-methyl-1-chloroethyl)-2-cyclohexen-1-yl acetate
CID 129738740
[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl] acetate
CID 134901890
[(1R,5S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl] acetate
CID 134981692

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate?
The IUPAC name of (2-methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate (CID 123637460) is (2-methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate.
What is the SMILES notation for (2-methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate?
The canonical SMILES for (2-methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate is CC1=CCC(C(C)C)CC1OC(=O)CCl.
What is the InChIKey of (2-methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate?
The InChIKey is PHUMQPJPATXMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO2/c1-8(2)10-5-4-9(3)11(6-10)15-12(14)7-13/h4,8,10-11H,5-7H2,1-3H3.
What are the key properties of (2-methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate?
(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate has a molecular weight of 230.73 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-propan-2-ylcyclohex-2-en-1-yl) 2-chloroacetate is sourced from PubChem (CID 123637460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).