(E)-5-propoxypent-3-enenitrile

C8H13NO — CID 19376974

IUPAC(E)-5-propoxypent-3-enenitrile
SMILESCCCOC/C=C/CC#N
InChIInChI=1S/C8H13NO/c1-2-7-10-8-5-3-4-6-9/h3,5H,2,4,7-8H2,1H3/b5-3+
InChIKeyFBDGRJQRILEFKC-HWKANZROSA-N
MW139.20 g/mol
LogP1.88
Rot. Bonds5

About (E)-5-propoxypent-3-enenitrile

(E)-5-propoxypent-3-enenitrile (PubChem CID 19376974) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-5-propoxypent-3-enenitrile.

Molecular Properties

Compound Name(E)-5-propoxypent-3-enenitrile
PubChem CID19376974
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(E)-5-propoxypent-3-enenitrile
SMILESCCCOC/C=C/CC#N
InChIInChI=1S/C8H13NO/c1-2-7-10-8-5-3-4-6-9/h3,5H,2,4,7-8H2,1H3/b5-3+
InChIKeyFBDGRJQRILEFKC-HWKANZROSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-5-propoxypent-3-enenitrile?
The IUPAC name of (E)-5-propoxypent-3-enenitrile (CID 19376974) is (E)-5-propoxypent-3-enenitrile.
What is the SMILES notation for (E)-5-propoxypent-3-enenitrile?
The canonical SMILES for (E)-5-propoxypent-3-enenitrile is CCCOC/C=C/CC#N.
What is the InChIKey of (E)-5-propoxypent-3-enenitrile?
The InChIKey is FBDGRJQRILEFKC-HWKANZROSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-7-10-8-5-3-4-6-9/h3,5H,2,4,7-8H2,1H3/b5-3+.
What are the key properties of (E)-5-propoxypent-3-enenitrile?
(E)-5-propoxypent-3-enenitrile 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 (E)-5-propoxypent-3-enenitrile is sourced from PubChem (CID 19376974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).