4-cyanobut-1-enyl propanoate

C8H11NO2 — CID 174341664

IUPAC4-cyanobut-1-enyl propanoate
SMILESCCC(=O)OC=CCCC#N
InChIInChI=1S/C8H11NO2/c1-2-8(10)11-7-5-3-4-6-9/h5,7H,2-4H2,1H3
InChIKeyQKYHICBFMCSNKY-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.76
Rot. Bonds4

About 4-cyanobut-1-enyl propanoate

4-cyanobut-1-enyl propanoate (PubChem CID 174341664) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 4-cyanobut-1-enyl propanoate.

Molecular Properties

Compound Name4-cyanobut-1-enyl propanoate
PubChem CID174341664
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name4-cyanobut-1-enyl propanoate
SMILESCCC(=O)OC=CCCC#N
InChIInChI=1S/C8H11NO2/c1-2-8(10)11-7-5-3-4-6-9/h5,7H,2-4H2,1H3
InChIKeyQKYHICBFMCSNKY-UHFFFAOYSA-N
XLogP1.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-propanoyloxybut-3-enyl] propanoate
CID 19376959
dec-1-enyl propanoate
CID 54106013
[(1E,6E)-4,4-dimethylocta-1,6-dienyl] propanoate
CID 101283450
hept-4-enenitrile
CID 54322660
[(1E,5E)-4,7-dimethylocta-1,5-dienyl] propanoate
CID 101283488
(4Z,8Z)-undeca-4,8-dienenitrile;(4E,8E)-undeca-4,8-dienenitrile
CID 139556590
undeca-4,8-dienenitrile
CID 131746233
[(1E)-4,5-dimethylocta-1,7-dienyl] propanoate
CID 101283460
pent-1-enyl hexanoate
CID 54364167
hex-1-enyl hexanoate
CID 54423513
(E)-(111C)non-4-enenitrile
CID 10103223
undec-1-enyl pentanoate
CID 150139235

Frequently Asked Questions

What is the IUPAC name of 4-cyanobut-1-enyl propanoate?
The IUPAC name of 4-cyanobut-1-enyl propanoate (CID 174341664) is 4-cyanobut-1-enyl propanoate.
What is the SMILES notation for 4-cyanobut-1-enyl propanoate?
The canonical SMILES for 4-cyanobut-1-enyl propanoate is CCC(=O)OC=CCCC#N.
What is the InChIKey of 4-cyanobut-1-enyl propanoate?
The InChIKey is QKYHICBFMCSNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-2-8(10)11-7-5-3-4-6-9/h5,7H,2-4H2,1H3.
What are the key properties of 4-cyanobut-1-enyl propanoate?
4-cyanobut-1-enyl propanoate has a molecular weight of 153.18 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobut-1-enyl propanoate is sourced from PubChem (CID 174341664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).