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

C11H14O3 — CID 10035514

IUPAC[(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate
SMILESC#CC1=C(C)[C@@H](O)C[C@@H](OC(C)=O)C1
InChIInChI=1S/C11H14O3/c1-4-9-5-10(14-8(3)12)6-11(13)7(9)2/h1,10-11,13H,5-6H2,2-3H3/t10-,11-/m0/s1
InChIKeyAEQAHUJUJFRGQZ-QWRGUYRKSA-N
MW194.23 g/mol
LogP1.02
Rot. Bonds1

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

[(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate (PubChem CID 10035514) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate
PubChem CID10035514
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name[(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate
SMILESC#CC1=C(C)[C@@H](O)C[C@@H](OC(C)=O)C1
InChIInChI=1S/C11H14O3/c1-4-9-5-10(14-8(3)12)6-11(13)7(9)2/h1,10-11,13H,5-6H2,2-3H3/t10-,11-/m0/s1
InChIKeyAEQAHUJUJFRGQZ-QWRGUYRKSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate 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 [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate (CID 10035514) is [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate is C#CC1=C(C)[C@@H](O)C[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate?
The InChIKey is AEQAHUJUJFRGQZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H14O3/c1-4-9-5-10(14-8(3)12)6-11(13)7(9)2/h1,10-11,13H,5-6H2,2-3H3/t10-,11-/m0/s1.
What are the key properties of [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate?
[(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate has a molecular weight of 194.23 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 10035514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).