[(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate

C12H20O3 — CID 163190325

IUPAC[(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate
SMILESC=C[C@@H]([C@@H](O)C(=C)C)C(C)(C)OC(C)=O
InChIInChI=1S/C12H20O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10-11,14H,1-2H2,3-6H3/t10-,11-/m0/s1
InChIKeyNONPMXXPXAQDJV-QWRGUYRKSA-N
MW212.29 g/mol
LogP2.07
Rot. Bonds5

About [(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate

[(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate (PubChem CID 163190325) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate
PubChem CID163190325
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate
SMILESC=C[C@@H]([C@@H](O)C(=C)C)C(C)(C)OC(C)=O
InChIInChI=1S/C12H20O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10-11,14H,1-2H2,3-6H3/t10-,11-/m0/s1
InChIKeyNONPMXXPXAQDJV-QWRGUYRKSA-N
XLogP2.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-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 [(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate?
The IUPAC name of [(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate (CID 163190325) is [(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate.
What is the SMILES notation for [(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate?
The canonical SMILES for [(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate is C=C[C@@H]([C@@H](O)C(=C)C)C(C)(C)OC(C)=O.
What is the InChIKey of [(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate?
The InChIKey is NONPMXXPXAQDJV-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10-11,14H,1-2H2,3-6H3/t10-,11-/m0/s1.
What are the key properties of [(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate?
[(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate is sourced from PubChem (CID 163190325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).