1-cyanobut-3-enyl acetate

C7H9NO2 — CID 73018161

IUPAC1-cyanobut-3-enyl acetate
SMILESC=CCC(C#N)OC(C)=O
InChIInChI=1S/C7H9NO2/c1-3-4-7(5-8)10-6(2)9/h3,7H,1,4H2,2H3
InChIKeyWPFDNNFYAMAXHN-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.02
Rot. Bonds3

About 1-cyanobut-3-enyl acetate

1-cyanobut-3-enyl acetate (PubChem CID 73018161) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 1-cyanobut-3-enyl acetate.

Molecular Properties

Compound Name1-cyanobut-3-enyl acetate
PubChem CID73018161
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name1-cyanobut-3-enyl acetate
SMILESC=CCC(C#N)OC(C)=O
InChIInChI=1S/C7H9NO2/c1-3-4-7(5-8)10-6(2)9/h3,7H,1,4H2,2H3
InChIKeyWPFDNNFYAMAXHN-UHFFFAOYSA-N
XLogP1.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R)-pent-4-en-2-yl] acetate
CID 11040717
[(4R,7S)-7-acetyloxynona-1,8-dien-5-yn-4-yl] acetate;carbon monoxide;cobalt
CID 11386866
1-phenylhex-5-en-1-yn-3-yl acetate
CID 102073448
[(1R)-4-bromo-1-cyanobutyl] acetate
CID 102294115
[(4S)-4-acetyloxy-4-cyanobutyl] acetate
CID 71407539
[(1R)-5-bromo-1-cyanopentyl] acetate
CID 102294116
(3,5-diacetyloxy-5-cyanopentan-2-yl) acetate
CID 603543
acetic acid;1-cyanoprop-2-enyl acetate
CID 175153235
heptadeca-1,10,16-trien-5,7-diyn-4-yl acetate
CID 163000296
[(4R,10E)-heptadeca-1,10,16-trien-5,7-diyn-4-yl] acetate
CID 163000298
(2S)-2-[tert-butyl(dimethyl)silyl]oxypent-4-enenitrile
CID 11687136
4,4-dimethylpent-1-en-3-yl acetate
CID 12593030

Frequently Asked Questions

What is the IUPAC name of 1-cyanobut-3-enyl acetate?
The IUPAC name of 1-cyanobut-3-enyl acetate (CID 73018161) is 1-cyanobut-3-enyl acetate.
What is the SMILES notation for 1-cyanobut-3-enyl acetate?
The canonical SMILES for 1-cyanobut-3-enyl acetate is C=CCC(C#N)OC(C)=O.
What is the InChIKey of 1-cyanobut-3-enyl acetate?
The InChIKey is WPFDNNFYAMAXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-4-7(5-8)10-6(2)9/h3,7H,1,4H2,2H3.
What are the key properties of 1-cyanobut-3-enyl acetate?
1-cyanobut-3-enyl acetate has a molecular weight of 139.15 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanobut-3-enyl acetate is sourced from PubChem (CID 73018161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).