(E)-3-ethylhex-3-enenitrile

C8H13N — CID 59873720

IUPAC(E)-3-ethylhex-3-enenitrile
SMILESCC/C=C(\CC)CC#N
InChIInChI=1S/C8H13N/c1-3-5-8(4-2)6-7-9/h5H,3-4,6H2,1-2H3/b8-5+
InChIKeyIFZWHEIJVNEQEM-VMPITWQZSA-N
MW123.20 g/mol
LogP2.65
Rot. Bonds3

About (E)-3-ethylhex-3-enenitrile

(E)-3-ethylhex-3-enenitrile (PubChem CID 59873720) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is (E)-3-ethylhex-3-enenitrile.

Molecular Properties

Compound Name(E)-3-ethylhex-3-enenitrile
PubChem CID59873720
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name(E)-3-ethylhex-3-enenitrile
SMILESCC/C=C(\CC)CC#N
InChIInChI=1S/C8H13N/c1-3-5-8(4-2)6-7-9/h5H,3-4,6H2,1-2H3/b8-5+
InChIKeyIFZWHEIJVNEQEM-VMPITWQZSA-N
XLogP2.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethylpent-2-enylphosphane
CID 91471164
(3Z,5Z)-3-ethylocta-3,5,7-trienenitrile
CID 130257091
(3E)-3-[(1-bromoethylamino)methylidene]pentanenitrile
CID 170014794
(5Z)-3,5-diethylocta-2,5-diene
CID 123811464
(E)-2-ethylpent-2-enenitrile
CID 5358335
(Z)-N,N,2-triethylpent-2-en-1-amine
CID 163230461
(Z)-N,2-diethyl-N-methylpent-2-en-1-amine
CID 176567055
N,N,2-triethylpent-2-en-1-amine
CID 167591147
(Z)-2-hydroxypent-2-enenitrile
CID 19939991
(Z)-2-methylpent-2-enenitrile
CID 5352199
4-ethyldeca-3,7-diene
CID 123572147
2-cyanopent-2-enoic acid
CID 53421663

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethylhex-3-enenitrile?
The IUPAC name of (E)-3-ethylhex-3-enenitrile (CID 59873720) is (E)-3-ethylhex-3-enenitrile.
What is the SMILES notation for (E)-3-ethylhex-3-enenitrile?
The canonical SMILES for (E)-3-ethylhex-3-enenitrile is CC/C=C(\CC)CC#N.
What is the InChIKey of (E)-3-ethylhex-3-enenitrile?
The InChIKey is IFZWHEIJVNEQEM-VMPITWQZSA-N. The full InChI is InChI=1S/C8H13N/c1-3-5-8(4-2)6-7-9/h5H,3-4,6H2,1-2H3/b8-5+.
What are the key properties of (E)-3-ethylhex-3-enenitrile?
(E)-3-ethylhex-3-enenitrile has a molecular weight of 123.20 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethylhex-3-enenitrile is sourced from PubChem (CID 59873720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).