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

C18H28O3 — CID 19736366

IUPAC[4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate
SMILESCC(=O)OCC#CC(C)(O)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C18H28O3/c1-14-8-6-10-17(3,4)16(14)9-12-18(5,20)11-7-13-21-15(2)19/h20H,6,8-10,12-13H2,1-5H3
InChIKeyAOQMXNFDALHSIC-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.61
Rot. Bonds4

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

[4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate (PubChem CID 19736366) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is [4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate.

Molecular Properties

Compound Name[4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate
PubChem CID19736366
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name[4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate
SMILESCC(=O)OCC#CC(C)(O)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C18H28O3/c1-14-8-6-10-17(3,4)16(14)9-12-18(5,20)11-7-13-21-15(2)19/h20H,6,8-10,12-13H2,1-5H3
InChIKeyAOQMXNFDALHSIC-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.61
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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Related Compounds

[(2S)-1-(2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl] 2,2-dimethylpropanoate
CID 102187216
1-Methyl-3-(2,6,6-trimethyl-1-cyclohexen-1-yl)propyl acetate
CID 586024
4-Methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2-hexyn-1,4-diol
CID 19736363
2-[(1S,2R)-2-hydroxy-1,2,5,5-tetramethyl-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]ethyl acetate
CID 138964946
[5-methyl-1-[(1R)-1,5,5-trimethylcyclohex-2-en-1-yl]hex-5-en-3-yn-2-yl] acetate
CID 138965250
[4-Hydroxy-4-methyl-6-(2,5,6,6-tetramethylcyclohexen-1-yl)hex-2-ynyl] acetate
CID 19736368
4-(3-Hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-3-yn-2-yl acetate
CID 20535480
6-Hydroxy-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-4-ynoic acid
CID 53667844
6-Hydroxy-6-methyl-8-(2,5,6,6-tetramethylcyclohexen-1-yl)oct-4-ynoic acid
CID 54073219
[(1R)-4-[(3R)-3-hydroxybut-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 10514842
[(2R)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl] acetate
CID 10514843
[(1R)-4-(2-hydroxyethyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 10585343

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate?
The IUPAC name of [4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate (CID 19736366) is [4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate.
What is the SMILES notation for [4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate?
The canonical SMILES for [4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate is CC(=O)OCC#CC(C)(O)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of [4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate?
The InChIKey is AOQMXNFDALHSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-14-8-6-10-17(3,4)16(14)9-12-18(5,20)11-7-13-21-15(2)19/h20H,6,8-10,12-13H2,1-5H3.
What are the key properties of [4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate?
[4-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate has a molecular weight of 292.42 g/mol, XLogP of 3.61, 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-(2,6,6-trimethylcyclohexen-1-yl)hex-2-ynyl] acetate is sourced from PubChem (CID 19736366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).