[(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate

C15H24O2 — CID 20829162

IUPAC[(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C=C/C1(C)C2CCC(C2)C1C
InChIInChI=1S/C15H24O2/c1-10(17-12(3)16)7-8-15(4)11(2)13-5-6-14(15)9-13/h7-8,10-11,13-14H,5-6,9H2,1-4H3/b8-7+
InChIKeyFPYAKDQNKGPIDI-BQYQJAHWSA-N
MW236.35 g/mol
LogP3.57
Rot. Bonds3

About [(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate

[(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate (PubChem CID 20829162) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is [(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate
PubChem CID20829162
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name[(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C=C/C1(C)C2CCC(C2)C1C
InChIInChI=1S/C15H24O2/c1-10(17-12(3)16)7-8-15(4)11(2)13-5-6-14(15)9-13/h7-8,10-11,13-14H,5-6,9H2,1-4H3/b8-7+
InChIKeyFPYAKDQNKGPIDI-BQYQJAHWSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
[acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate
CID 14335936
[(1S,4S,5R)-4-[(3R)-3-acetyloxybut-1-enyl]-4-hydroxy-3,3,5-trimethylcyclohexyl] acetate
CID 177469817
[(E,2R)-4-[(1S,3R,5R,6S)-5-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate
CID 11437106
[(E,2S)-4-[(1S,3S,6S)-6-hydroxy-2,2,3,6-tetramethylcyclohexyl]but-3-en-2-yl] acetate
CID 11242635
(1S,3R,4R)-2,2,3-trimethylbicyclo[2.2.1]heptane
CID 14744268
[(E)-6-methylhept-3-en-2-yl] acetate
CID 135085622
[(E,2R)-4-cyanobut-3-en-2-yl] acetate
CID 11412427
[(E,2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl] acetate
CID 93483123
2,3-dimethyl-2-(2,4,4-trimethylpentyl)bicyclo[2.2.1]heptane
CID 90913515
1-(2-methyl-3,5-dioxocyclopentyl)propan-2-yl acetate
CID 21137989
[(3E,5E)-hepta-3,5-dien-2-yl] acetate
CID 12755488

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate?
The IUPAC name of [(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate (CID 20829162) is [(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate?
The canonical SMILES for [(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate is CC(=O)OC(C)/C=C/C1(C)C2CCC(C2)C1C.
What is the InChIKey of [(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate?
The InChIKey is FPYAKDQNKGPIDI-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(17-12(3)16)7-8-15(4)11(2)13-5-6-14(15)9-13/h7-8,10-11,13-14H,5-6,9H2,1-4H3/b8-7+.
What are the key properties of [(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate?
[(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate has a molecular weight of 236.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(2,3-dimethyl-2-bicyclo[2.2.1]heptanyl)but-3-en-2-yl] acetate is sourced from PubChem (CID 20829162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).