[(1R,2R)-1-ethynyl-2-hydroxy-3-methylidenecyclohexyl]methyl acetate

C12H16O3 — CID 132837496

IUPAC[(1R,2R)-1-ethynyl-2-hydroxy-3-methylidenecyclohexyl]methyl acetate
SMILESC#C[C@@]1(COC(C)=O)CCCC(=C)[C@H]1O
InChIInChI=1S/C12H16O3/c1-4-12(8-15-10(3)13)7-5-6-9(2)11(12)14/h1,11,14H,2,5-8H2,3H3/t11-,12+/m1/s1
InChIKeyCTPADWNVVLXVLI-NEPJUHHUSA-N
MW208.26 g/mol
LogP1.27
Rot. Bonds2

About [(1R,2R)-1-ethynyl-2-hydroxy-3-methylidenecyclohexyl]methyl acetate

[(1R,2R)-1-ethynyl-2-hydroxy-3-methylidenecyclohexyl]methyl acetate (PubChem CID 132837496) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is [(1R,2R)-1-ethynyl-2-hydroxy-3-methylidenecyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R)-1-ethynyl-2-hydroxy-3-methylidenecyclohexyl]methyl acetate
PubChem CID132837496
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name[(1R,2R)-1-ethynyl-2-hydroxy-3-methylidenecyclohexyl]methyl acetate
SMILESC#C[C@@]1(COC(C)=O)CCCC(=C)[C@H]1O
InChIInChI=1S/C12H16O3/c1-4-12(8-15-10(3)13)7-5-6-9(2)11(12)14/h1,11,14H,2,5-8H2,3H3/t11-,12+/m1/s1
InChIKeyCTPADWNVVLXVLI-NEPJUHHUSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-ethynyl-2-hydroxy-3-methylidenecyclohexyl]methyl acetate?
The IUPAC name of [(1R,2R)-1-ethynyl-2-hydroxy-3-methylidenecyclohexyl]methyl acetate (CID 132837496) is [(1R,2R)-1-ethynyl-2-hydroxy-3-methylidenecyclohexyl]methyl acetate.
What is the SMILES notation for [(1R,2R)-1-ethynyl-2-hydroxy-3-methylidenecyclohexyl]methyl acetate?
The canonical SMILES for [(1R,2R)-1-ethynyl-2-hydroxy-3-methylidenecyclohexyl]methyl acetate is C#C[C@@]1(COC(C)=O)CCCC(=C)[C@H]1O.
What is the InChIKey of [(1R,2R)-1-ethynyl-2-hydroxy-3-methylidenecyclohexyl]methyl acetate?
The InChIKey is CTPADWNVVLXVLI-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-12(8-15-10(3)13)7-5-6-9(2)11(12)14/h1,11,14H,2,5-8H2,3H3/t11-,12+/m1/s1.
What are the key properties of [(1R,2R)-1-ethynyl-2-hydroxy-3-methylidenecyclohexyl]methyl acetate?
[(1R,2R)-1-ethynyl-2-hydroxy-3-methylidenecyclohexyl]methyl acetate has a molecular weight of 208.26 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-ethynyl-2-hydroxy-3-methylidenecyclohexyl]methyl acetate is sourced from PubChem (CID 132837496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).