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

C15H22O3 — CID 101254388

IUPAC4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl acetate
SMILESCC(=O)OC(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-GLGOKHISSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds1

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

4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl acetate (PubChem CID 101254388) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl acetate.

Molecular Properties

Compound Name4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl acetate
PubChem CID101254388
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl acetate
SMILESCC(=O)OC(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-GLGOKHISSA-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'}

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

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Related Compounds

[(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 22801677
[5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-methylpent-2-en-4-ynyl]-triphenylphosphanium
CID 173302691
(1R,3S,6S)-6-[18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadec-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 176508690
(1R)-4-[(E)-5-[chloro(triphenyl)-lambda5-phosphanyl]-3-methylpent-3-en-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 15409485
(1R)-4-[(7E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-7,11,13,15-tetraen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 171392485
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 11330803
3-[(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one
CID 5380121
[(2R)-5-oxohex-3-yn-2-yl] acetate
CID 11804973
(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
CID 162912290
4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 101423920
4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate
CID 22150763
(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 11298813

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl acetate?
The IUPAC name of 4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl acetate (CID 101254388) is 4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl acetate.
What is the SMILES notation for 4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl acetate?
The canonical SMILES for 4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl acetate is CC(=O)OC(C)C#CC1=C(C)C[C@@H](O)CC1(C)C.
What is the InChIKey of 4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl acetate?
The InChIKey is LGJRFSBFRPZLEM-GLGOKHISSA-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 4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl acetate?
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 4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl acetate is sourced from PubChem (CID 101254388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).