[4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate

C19H30O3 — CID 19736368

IUPAC[4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate
SMILESCC(=O)OCC#CC(C)(O)CCC1=C(C)CCC(C)C1(C)C
InChIInChI=1S/C19H30O3/c1-14-8-9-15(2)18(4,5)17(14)10-12-19(6,21)11-7-13-22-16(3)20/h15,21H,8-10,12-13H2,1-6H3
InChIKeyTZRFXYFLZQBPNZ-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.86
Rot. Bonds4

About [4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate

[4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate (PubChem CID 19736368) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is [4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate.

Molecular Properties

Compound Name[4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate
PubChem CID19736368
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name[4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate
SMILESCC(=O)OCC#CC(C)(O)CCC1=C(C)CCC(C)C1(C)C
InChIInChI=1S/C19H30O3/c1-14-8-9-15(2)18(4,5)17(14)10-12-19(6,21)11-7-13-22-16(3)20/h15,21H,8-10,12-13H2,1-6H3
InChIKeyTZRFXYFLZQBPNZ-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.86
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'}

Analyze [4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] 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 [4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate?
The IUPAC name of [4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate (CID 19736368) is [4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate.
What is the SMILES notation for [4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate?
The canonical SMILES for [4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate is CC(=O)OCC#CC(C)(O)CCC1=C(C)CCC(C)C1(C)C.
What is the InChIKey of [4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate?
The InChIKey is TZRFXYFLZQBPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-14-8-9-15(2)18(4,5)17(14)10-12-19(6,21)11-7-13-22-16(3)20/h15,21H,8-10,12-13H2,1-6H3.
What are the key properties of [4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate?
[4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate has a molecular weight of 306.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate is sourced from PubChem (CID 19736368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).