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

C13H18O3 — CID 10036498

IUPAC[(1S,5R)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] butanoate
SMILESC#CC1=C(C)[C@@H](OC(=O)CCC)C[C@H](O)C1
InChIInChI=1S/C13H18O3/c1-4-6-13(15)16-12-8-11(14)7-10(5-2)9(12)3/h2,11-12,14H,4,6-8H2,1,3H3/t11-,12+/m1/s1
InChIKeyFHQXZNSTGNVWQI-NEPJUHHUSA-N
MW222.28 g/mol
LogP1.80
Rot. Bonds3

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

[(1S,5R)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] butanoate (PubChem CID 10036498) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [(1S,5R)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] butanoate.

Molecular Properties

Compound Name[(1S,5R)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] butanoate
PubChem CID10036498
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[(1S,5R)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] butanoate
SMILESC#CC1=C(C)[C@@H](OC(=O)CCC)C[C@H](O)C1
InChIInChI=1S/C13H18O3/c1-4-6-13(15)16-12-8-11(14)7-10(5-2)9(12)3/h2,11-12,14H,4,6-8H2,1,3H3/t11-,12+/m1/s1
InChIKeyFHQXZNSTGNVWQI-NEPJUHHUSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] butanoate?
The IUPAC name of [(1S,5R)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] butanoate (CID 10036498) is [(1S,5R)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] butanoate.
What is the SMILES notation for [(1S,5R)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] butanoate?
The canonical SMILES for [(1S,5R)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] butanoate is C#CC1=C(C)[C@@H](OC(=O)CCC)C[C@H](O)C1.
What is the InChIKey of [(1S,5R)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] butanoate?
The InChIKey is FHQXZNSTGNVWQI-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-6-13(15)16-12-8-11(14)7-10(5-2)9(12)3/h2,11-12,14H,4,6-8H2,1,3H3/t11-,12+/m1/s1.
What are the key properties of [(1S,5R)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] butanoate?
[(1S,5R)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] butanoate has a molecular weight of 222.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] butanoate is sourced from PubChem (CID 10036498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).