[(E,2R)-4-cyanobut-3-en-2-yl] acetate

C7H9NO2 — CID 11412427

IUPAC[(E,2R)-4-cyanobut-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C)/C=C/C#N
InChIInChI=1S/C7H9NO2/c1-6(4-3-5-8)10-7(2)9/h3-4,6H,1-2H3/b4-3+/t6-/m1/s1
InChIKeyULTHKCZQZOGFLG-FCJGRKLLSA-N
MW139.15 g/mol
LogP1.02
Rot. Bonds2

About [(E,2R)-4-cyanobut-3-en-2-yl] acetate

[(E,2R)-4-cyanobut-3-en-2-yl] acetate (PubChem CID 11412427) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is [(E,2R)-4-cyanobut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2R)-4-cyanobut-3-en-2-yl] acetate
PubChem CID11412427
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name[(E,2R)-4-cyanobut-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C)/C=C/C#N
InChIInChI=1S/C7H9NO2/c1-6(4-3-5-8)10-7(2)9/h3-4,6H,1-2H3/b4-3+/t6-/m1/s1
InChIKeyULTHKCZQZOGFLG-FCJGRKLLSA-N
XLogP1.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
[(3E,5E)-hepta-3,5-dien-2-yl] acetate
CID 12755488
[(Z,2S)-hept-3-en-6-yn-2-yl] acetate
CID 11240593
[(E)-6-methylhept-3-en-2-yl] acetate
CID 135085622
[(2R)-but-3-en-2-yl] acetate
CID 11378468
5-methylsulfonyloxyhex-3-en-2-yl acetate
CID 123401405
dimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate
CID 11506731
[(E,2S,5R)-5-(diethylamino)hex-3-en-2-yl] acetate
CID 131888386
(Z,4S)-4-(2,5-dioxopyrrolidin-1-yl)oxypent-2-enenitrile
CID 11644073
4-[tert-butyl(dimethyl)silyl]oxybut-3-en-2-yl acetate
CID 154478737
propan-2-yl 4-cyano-2-methylidenebut-3-enoate
CID 54085117
[(E)-4-tributylstannylbut-3-en-2-yl] acetate
CID 14112699

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-4-cyanobut-3-en-2-yl] acetate?
The IUPAC name of [(E,2R)-4-cyanobut-3-en-2-yl] acetate (CID 11412427) is [(E,2R)-4-cyanobut-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2R)-4-cyanobut-3-en-2-yl] acetate?
The canonical SMILES for [(E,2R)-4-cyanobut-3-en-2-yl] acetate is CC(=O)O[C@H](C)/C=C/C#N.
What is the InChIKey of [(E,2R)-4-cyanobut-3-en-2-yl] acetate?
The InChIKey is ULTHKCZQZOGFLG-FCJGRKLLSA-N. The full InChI is InChI=1S/C7H9NO2/c1-6(4-3-5-8)10-7(2)9/h3-4,6H,1-2H3/b4-3+/t6-/m1/s1.
What are the key properties of [(E,2R)-4-cyanobut-3-en-2-yl] acetate?
[(E,2R)-4-cyanobut-3-en-2-yl] acetate has a molecular weight of 139.15 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-4-cyanobut-3-en-2-yl] acetate is sourced from PubChem (CID 11412427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).