[(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate

C15H22O3 — CID 10514843

IUPAC[(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate
SMILESCC(=O)O[C@H](C)C#CC1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C15H22O3/c1-10-8-13(17)9-15(4,5)14(10)7-6-11(2)18-12(3)16/h11,13,17H,8-9H2,1-5H3/t11-,13-/m1/s1
InChIKeyLGJRFSBFRPZLEM-DGCLKSJQSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds1

About [(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate

[(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate (PubChem CID 10514843) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate
PubChem CID10514843
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate
SMILESCC(=O)O[C@H](C)C#CC1=C(C)C[C@@H](O)CC1(C)C
InChIInChI=1S/C15H22O3/c1-10-8-13(17)9-15(4,5)14(10)7-6-11(2)18-12(3)16/h11,13,17H,8-9H2,1-5H3/t11-,13-/m1/s1
InChIKeyLGJRFSBFRPZLEM-DGCLKSJQSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.44
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 [(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate?
The IUPAC name of [(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate (CID 10514843) is [(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate.
What is the SMILES notation for [(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate?
The canonical SMILES for [(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate is CC(=O)O[C@H](C)C#CC1=C(C)C[C@@H](O)CC1(C)C.
What is the InChIKey of [(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate?
The InChIKey is LGJRFSBFRPZLEM-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-8-13(17)9-15(4,5)14(10)7-6-11(2)18-12(3)16/h11,13,17H,8-9H2,1-5H3/t11-,13-/m1/s1.
What are the key properties of [(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate?
[(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate has a molecular weight of 250.34 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate is sourced from PubChem (CID 10514843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).