[(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate

C16H28O3 — CID 11242635

IUPAC[(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C/[C@H]1C(C)(C)[C@@H](C)CC[C@]1(C)O
InChIInChI=1S/C16H28O3/c1-11-9-10-16(6,18)14(15(11,4)5)8-7-12(2)19-13(3)17/h7-8,11-12,14,18H,9-10H2,1-6H3/b8-7+/t11-,12-,14-,16-/m0/s1
InChIKeyLAHVBPCGLAYTFL-FMZMGORGSA-N
MW268.40 g/mol
LogP3.32
Rot. Bonds3

About [(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate

[(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate (PubChem CID 11242635) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is [(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate
PubChem CID11242635
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name[(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C/[C@H]1C(C)(C)[C@@H](C)CC[C@]1(C)O
InChIInChI=1S/C16H28O3/c1-11-9-10-16(6,18)14(15(11,4)5)8-7-12(2)19-13(3)17/h7-8,11-12,14,18H,9-10H2,1-6H3/b8-7+/t11-,12-,14-,16-/m0/s1
InChIKeyLAHVBPCGLAYTFL-FMZMGORGSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E,2R)-4-[(1S,3R,5R,6S)-5-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate
CID 11437106
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
[(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate
CID 177469817
[(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate
CID 20829162
[(E,2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl] acetate
CID 93483123
[(E)-6-methylhept-3-en-2-yl] acetate
CID 135085622
[(3E,5E)-hepta-3,5-dien-2-yl] acetate
CID 12755488
[(Z,2R,5S)-5-cyclohexyl-5-trimethylsilylpent-3-en-2-yl] acetate
CID 10779298
1-(1-methyl-4-propan-2-ylcyclohexyl)ethyl acetate
CID 101298084
2-(hydroxymethyl)-1,3,3,4-tetramethylcyclohexan-1-ol
CID 121221918
[(E,2R)-4-cyanobut-3-en-2-yl] acetate
CID 11412427
(E)-4-[(1R,3S,6R)-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-one
CID 102395529

Frequently Asked Questions

What is the IUPAC name of [(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate?
The IUPAC name of [(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate (CID 11242635) is [(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate?
The canonical SMILES for [(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate is CC(=O)O[C@@H](C)/C=C/[C@H]1C(C)(C)[C@@H](C)CC[C@]1(C)O.
What is the InChIKey of [(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate?
The InChIKey is LAHVBPCGLAYTFL-FMZMGORGSA-N. The full InChI is InChI=1S/C16H28O3/c1-11-9-10-16(6,18)14(15(11,4)5)8-7-12(2)19-13(3)17/h7-8,11-12,14,18H,9-10H2,1-6H3/b8-7+/t11-,12-,14-,16-/m0/s1.
What are the key properties of [(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate?
[(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate has a molecular weight of 268.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate is sourced from PubChem (CID 11242635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).