[(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate

C11H13ClO3 — CID 10421328

IUPAC[(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate
SMILESC#CC1=C(C)[C@@H](O)C[C@H](OC(=O)CCl)C1
InChIInChI=1S/C11H13ClO3/c1-3-8-4-9(15-11(14)6-12)5-10(13)7(8)2/h1,9-10,13H,4-6H2,2H3/t9-,10+/m1/s1
InChIKeyUURRCNXTXXESGO-ZJUUUORDSA-N
MW228.67 g/mol
LogP1.24
Rot. Bonds2

About [(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate

[(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate (PubChem CID 10421328) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is [(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate
PubChem CID10421328
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name[(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate
SMILESC#CC1=C(C)[C@@H](O)C[C@H](OC(=O)CCl)C1
InChIInChI=1S/C11H13ClO3/c1-3-8-4-9(15-11(14)6-12)5-10(13)7(8)2/h1,9-10,13H,4-6H2,2H3/t9-,10+/m1/s1
InChIKeyUURRCNXTXXESGO-ZJUUUORDSA-N
XLogP1.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-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,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate?
The IUPAC name of [(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate (CID 10421328) is [(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate.
What is the SMILES notation for [(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate?
The canonical SMILES for [(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate is C#CC1=C(C)[C@@H](O)C[C@H](OC(=O)CCl)C1.
What is the InChIKey of [(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate?
The InChIKey is UURRCNXTXXESGO-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-3-8-4-9(15-11(14)6-12)5-10(13)7(8)2/h1,9-10,13H,4-6H2,2H3/t9-,10+/m1/s1.
What are the key properties of [(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate?
[(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate has a molecular weight of 228.67 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] 2-chloroacetate is sourced from PubChem (CID 10421328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).