3-but-3-enoxybutanenitrile

C8H13NO — CID 114995189

IUPAC3-but-3-enoxybutanenitrile
SMILESC=CCCOC(C)CC#N
InChIInChI=1S/C8H13NO/c1-3-4-7-10-8(2)5-6-9/h3,8H,1,4-5,7H2,2H3
InChIKeyLFMOLNPNSSHBLA-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.88
Rot. Bonds5

About 3-but-3-enoxybutanenitrile

3-but-3-enoxybutanenitrile (PubChem CID 114995189) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-but-3-enoxybutanenitrile.

Molecular Properties

Compound Name3-but-3-enoxybutanenitrile
PubChem CID114995189
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-but-3-enoxybutanenitrile
SMILESC=CCCOC(C)CC#N
InChIInChI=1S/C8H13NO/c1-3-4-7-10-8(2)5-6-9/h3,8H,1,4-5,7H2,2H3
InChIKeyLFMOLNPNSSHBLA-UHFFFAOYSA-N
XLogP1.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-but-3-enoxybutan-1-amine
CID 114997092
3-but-3-enoxy-N-tert-butylbutan-1-amine
CID 114998637
(3S)-3-methylhex-5-enenitrile
CID 139905657
3-(2,2,2-trifluoroethoxy)butanenitrile
CID 114995231
2-but-3-enoxypropanoic acid
CID 43128770
prop-2-enyl 3-cyano-2-methylpropanoate
CID 173307983
9-(2-non-8-enoxypropoxy)non-1-ene
CID 168985455
3-[(2-methylpropan-2-yl)oxy]butanenitrile
CID 114995192
3-(3-phenylprop-2-enoxy)butanenitrile
CID 114995118
3-hydroxyoct-7-enenitrile
CID 23468119
(3S,5R)-3,5-diethoxyhexanenitrile
CID 101255665
(2S)-2-(2-but-3-enoxypropanoylamino)propanoic acid
CID 103791004

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enoxybutanenitrile?
The IUPAC name of 3-but-3-enoxybutanenitrile (CID 114995189) is 3-but-3-enoxybutanenitrile.
What is the SMILES notation for 3-but-3-enoxybutanenitrile?
The canonical SMILES for 3-but-3-enoxybutanenitrile is C=CCCOC(C)CC#N.
What is the InChIKey of 3-but-3-enoxybutanenitrile?
The InChIKey is LFMOLNPNSSHBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-4-7-10-8(2)5-6-9/h3,8H,1,4-5,7H2,2H3.
What are the key properties of 3-but-3-enoxybutanenitrile?
3-but-3-enoxybutanenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoxybutanenitrile is sourced from PubChem (CID 114995189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).