[(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

C17H24O4 — CID 22801677

IUPAC[(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)OC(C)C#CC1=C(C)C[C@@H](OC(C)=O)CC1(C)C
InChIInChI=1S/C17H24O4/c1-11-9-15(21-14(4)19)10-17(5,6)16(11)8-7-12(2)20-13(3)18/h12,15H,9-10H2,1-6H3/t12?,15-/m1/s1
InChIKeyTXHARUYWUGDGQT-WPZCJLIBSA-N
MW292.38 g/mol
LogP3.01
Rot. Bonds2

About [(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

[(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate (PubChem CID 22801677) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
PubChem CID22801677
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name[(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)OC(C)C#CC1=C(C)C[C@@H](OC(C)=O)CC1(C)C
InChIInChI=1S/C17H24O4/c1-11-9-15(21-14(4)19)10-17(5,6)16(11)8-7-12(2)20-13(3)18/h12,15H,9-10H2,1-6H3/t12?,15-/m1/s1
InChIKeyTXHARUYWUGDGQT-WPZCJLIBSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-yn-2-yl acetate
CID 101254388
(4-but-2-enoyl-3,5,5-trimethylcyclohex-3-en-1-yl) acetate
CID 131706774
[(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 11849286
[2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate
CID 162847927
[(1R)-4-[18-[(2S,3R,5R)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 163087370
(4-ethynyl-3,5,5-trimethylcyclohex-3-en-1-yl)oxy-trimethylsilane
CID 19751863
[(2R)-5-oxohex-3-yn-2-yl] acetate
CID 11804973
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate
CID 10864827
[(3S,3aR,7S,8aR,9aR)-3,5,8a-trimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] acetate
CID 12048078
4-(2,2,5-trimethyl-6-oxabicyclo[3.1.0]hexan-1-yl)but-3-yn-2-yl acetate
CID 22150763
[(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate
CID 139114406
[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] acetate
CID 73425495

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate (CID 22801677) is [(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate is CC(=O)OC(C)C#CC1=C(C)C[C@@H](OC(C)=O)CC1(C)C.
What is the InChIKey of [(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The InChIKey is TXHARUYWUGDGQT-WPZCJLIBSA-N. The full InChI is InChI=1S/C17H24O4/c1-11-9-15(21-14(4)19)10-17(5,6)16(11)8-7-12(2)20-13(3)18/h12,15H,9-10H2,1-6H3/t12?,15-/m1/s1.
What are the key properties of [(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
[(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate has a molecular weight of 292.38 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 22801677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).