[3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate

C16H24O3 — CID 5363751

IUPAC[3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate
SMILESC=C(C)/C=C\C1(C)C(=O)C(OC(C)=O)CCC1(C)C
InChIInChI=1S/C16H24O3/c1-11(2)7-10-16(6)14(18)13(19-12(3)17)8-9-15(16,4)5/h7,10,13H,1,8-9H2,2-6H3/b10-7-
InChIKeyHMVFTVAHPXFAGK-YFHOEESVSA-N
MW264.37 g/mol
LogP3.45
Rot. Bonds3

About [3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate

[3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate (PubChem CID 5363751) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is [3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate.

Molecular Properties

Compound Name[3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate
PubChem CID5363751
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name[3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate
SMILESC=C(C)/C=C\C1(C)C(=O)C(OC(C)=O)CCC1(C)C
InChIInChI=1S/C16H24O3/c1-11(2)7-10-16(6)14(18)13(19-12(3)17)8-9-15(16,4)5/h7,10,13H,1,8-9H2,2-6H3/b10-7-
InChIKeyHMVFTVAHPXFAGK-YFHOEESVSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate
CID 12729767
[3-[(1E)-3-hydroxy-3-methylpenta-1,4-dienyl]-2,4,4-trimethylcyclohex-2-en-1-yl] acetate
CID 177250693
ethyl 3-acetyloxy-1-benzyl-2-oxocyclopentane-1-carboxylate
CID 10402769
[(2S,4aR)-1-formyl-4a-methyl-2,3,4,5,6,7,8,9-octahydrobenzo[7]annulen-2-yl] acetate
CID 11265201
[(1S,2R,6R)-6-methyl-2-bicyclo[4.1.0]heptanyl] acetate
CID 11126665
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
(8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 22239693
(8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate
CID 613722
[(1S,3S,5S,8S,10S,14S)-5,10-diacetyloxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methyl-3-oxobutanoate
CID 102348625
[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 10678728
(2,5-dioxopyrrolidin-3-yl) acetate;hydroiodide
CID 158302570
(4,4-diaminocyclohexyl) acetate
CID 174708289

Frequently Asked Questions

What is the IUPAC name of [3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate?
The IUPAC name of [3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate (CID 5363751) is [3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate.
What is the SMILES notation for [3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate?
The canonical SMILES for [3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate is C=C(C)/C=C\C1(C)C(=O)C(OC(C)=O)CCC1(C)C.
What is the InChIKey of [3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate?
The InChIKey is HMVFTVAHPXFAGK-YFHOEESVSA-N. The full InChI is InChI=1S/C16H24O3/c1-11(2)7-10-16(6)14(18)13(19-12(3)17)8-9-15(16,4)5/h7,10,13H,1,8-9H2,2-6H3/b10-7-.
What are the key properties of [3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate?
[3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate has a molecular weight of 264.37 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,4-trimethyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-2-oxocyclohexyl] acetate is sourced from PubChem (CID 5363751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).