(4E,6E)-3-propylocta-4,6-dienenitrile

C11H17N — CID 14869783

IUPAC(4E,6E)-3-propylocta-4,6-dienenitrile
SMILESC/C=C/C=C/C(CC#N)CCC
InChIInChI=1S/C11H17N/c1-3-5-6-8-11(7-4-2)9-10-12/h3,5-6,8,11H,4,7,9H2,1-2H3/b5-3+,8-6+
InChIKeyICCNSIWSTLJKAH-QFXXITGJSA-N
MW163.26 g/mol
LogP3.45
Rot. Bonds5

About (4E,6E)-3-propylocta-4,6-dienenitrile

(4E,6E)-3-propylocta-4,6-dienenitrile (PubChem CID 14869783) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is (4E,6E)-3-propylocta-4,6-dienenitrile.

Molecular Properties

Compound Name(4E,6E)-3-propylocta-4,6-dienenitrile
PubChem CID14869783
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name(4E,6E)-3-propylocta-4,6-dienenitrile
SMILESC/C=C/C=C/C(CC#N)CCC
InChIInChI=1S/C11H17N/c1-3-5-6-8-11(7-4-2)9-10-12/h3,5-6,8,11H,4,7,9H2,1-2H3/b5-3+,8-6+
InChIKeyICCNSIWSTLJKAH-QFXXITGJSA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4Z,6Z)-3-ethylocta-4,6-dien-1-amine
CID 89156620
4-ethylhept-2-ene
CID 54449444
2-propylpent-3-enenitrile
CID 123870826
4-(iodomethyl)hept-2-ene
CID 174856864
(2Z,4Z)-7-propyldeca-2,4-diene
CID 155725646
(Z)-4-chlorohept-2-ene
CID 88578806
3-propylhex-4-enal
CID 71411188
3-phosphanyloxyhexanenitrile
CID 18736618
(Z)-4-methylhept-2-ene
CID 5352649
6-hydroxy-3-methylnonanenitrile
CID 174261450
(3R,7R)-3,7-dimethylnon-5-enenitrile
CID 91063106
(4E)-hexa-2,4-diene
CID 22435466

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-3-propylocta-4,6-dienenitrile?
The IUPAC name of (4E,6E)-3-propylocta-4,6-dienenitrile (CID 14869783) is (4E,6E)-3-propylocta-4,6-dienenitrile.
What is the SMILES notation for (4E,6E)-3-propylocta-4,6-dienenitrile?
The canonical SMILES for (4E,6E)-3-propylocta-4,6-dienenitrile is C/C=C/C=C/C(CC#N)CCC.
What is the InChIKey of (4E,6E)-3-propylocta-4,6-dienenitrile?
The InChIKey is ICCNSIWSTLJKAH-QFXXITGJSA-N. The full InChI is InChI=1S/C11H17N/c1-3-5-6-8-11(7-4-2)9-10-12/h3,5-6,8,11H,4,7,9H2,1-2H3/b5-3+,8-6+.
What are the key properties of (4E,6E)-3-propylocta-4,6-dienenitrile?
(4E,6E)-3-propylocta-4,6-dienenitrile has a molecular weight of 163.26 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-3-propylocta-4,6-dienenitrile is sourced from PubChem (CID 14869783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).