[(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate

C11H15ClO3 — CID 10933304

IUPAC[(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate
SMILESCC1=C[C@H](OC(=O)CCl)CC(C)(C)C1=O
InChIInChI=1S/C11H15ClO3/c1-7-4-8(15-9(13)6-12)5-11(2,3)10(7)14/h4,8H,5-6H2,1-3H3/t8-/m0/s1
InChIKeyUMYHTSRDURNVOC-QMMMGPOBSA-N
MW230.69 g/mol
LogP2.08
Rot. Bonds2

About [(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate

[(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate (PubChem CID 10933304) has the molecular formula C11H15ClO3 and a molecular weight of 230.69 g/mol. Its IUPAC name is [(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate
PubChem CID10933304
Molecular FormulaC11H15ClO3
Molecular Weight230.69 g/mol
Exact Mass230.07
IUPAC Name[(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate
SMILESCC1=C[C@H](OC(=O)CCl)CC(C)(C)C1=O
InChIInChI=1S/C11H15ClO3/c1-7-4-8(15-9(13)6-12)5-11(2,3)10(7)14/h4,8H,5-6H2,1-3H3/t8-/m0/s1
InChIKeyUMYHTSRDURNVOC-QMMMGPOBSA-N
XLogP2.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate?
The IUPAC name of [(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate (CID 10933304) is [(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate.
What is the SMILES notation for [(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate?
The canonical SMILES for [(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate is CC1=C[C@H](OC(=O)CCl)CC(C)(C)C1=O.
What is the InChIKey of [(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate?
The InChIKey is UMYHTSRDURNVOC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15ClO3/c1-7-4-8(15-9(13)6-12)5-11(2,3)10(7)14/h4,8H,5-6H2,1-3H3/t8-/m0/s1.
What are the key properties of [(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate?
[(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate has a molecular weight of 230.69 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3,5,5-trimethyl-4-oxocyclohex-2-en-1-yl] 2-chloroacetate is sourced from PubChem (CID 10933304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).