2-ethylhept-5-enenitrile

C9H15N — CID 123154860

IUPAC2-ethylhept-5-enenitrile
SMILESCC=CCCC(C#N)CC
InChIInChI=1S/C9H15N/c1-3-5-6-7-9(4-2)8-10/h3,5,9H,4,6-7H2,1-2H3
InChIKeyMSYAEFILIQVZHH-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.89
Rot. Bonds4

About 2-ethylhept-5-enenitrile

2-ethylhept-5-enenitrile (PubChem CID 123154860) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 2-ethylhept-5-enenitrile.

Molecular Properties

Compound Name2-ethylhept-5-enenitrile
PubChem CID123154860
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name2-ethylhept-5-enenitrile
SMILESCC=CCCC(C#N)CC
InChIInChI=1S/C9H15N/c1-3-5-6-7-9(4-2)8-10/h3,5,9H,4,6-7H2,1-2H3
InChIKeyMSYAEFILIQVZHH-UHFFFAOYSA-N
XLogP2.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhept-5-enenitrile?
The IUPAC name of 2-ethylhept-5-enenitrile (CID 123154860) is 2-ethylhept-5-enenitrile.
What is the SMILES notation for 2-ethylhept-5-enenitrile?
The canonical SMILES for 2-ethylhept-5-enenitrile is CC=CCCC(C#N)CC.
What is the InChIKey of 2-ethylhept-5-enenitrile?
The InChIKey is MSYAEFILIQVZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-3-5-6-7-9(4-2)8-10/h3,5,9H,4,6-7H2,1-2H3.
What are the key properties of 2-ethylhept-5-enenitrile?
2-ethylhept-5-enenitrile has a molecular weight of 137.23 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhept-5-enenitrile is sourced from PubChem (CID 123154860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).