(4E,6Z)-2-butyl-5-ethyl-4-fluoroocta-4,6-dienenitrile

C14H22FN — CID 130451929

IUPAC(4E,6Z)-2-butyl-5-ethyl-4-fluoroocta-4,6-dienenitrile
SMILESC/C=C\C(CC)=C(\F)CC(C#N)CCCC
InChIInChI=1S/C14H22FN/c1-4-7-9-12(11-16)10-14(15)13(6-3)8-5-2/h5,8,12H,4,6-7,9-10H2,1-3H3/b8-5-,14-13+
InChIKeySWIKWPLQHSAPEP-FCBYNYORSA-N
MW223.34 g/mol
LogP4.92
Rot. Bonds7

About (4E,6Z)-2-butyl-5-ethyl-4-fluoroocta-4,6-dienenitrile

(4E,6Z)-2-butyl-5-ethyl-4-fluoroocta-4,6-dienenitrile (PubChem CID 130451929) has the molecular formula C14H22FN and a molecular weight of 223.34 g/mol. Its IUPAC name is (4E,6Z)-2-butyl-5-ethyl-4-fluoroocta-4,6-dienenitrile.

Molecular Properties

Compound Name(4E,6Z)-2-butyl-5-ethyl-4-fluoroocta-4,6-dienenitrile
PubChem CID130451929
Molecular FormulaC14H22FN
Molecular Weight223.34 g/mol
Exact Mass223.17
IUPAC Name(4E,6Z)-2-butyl-5-ethyl-4-fluoroocta-4,6-dienenitrile
SMILESC/C=C\C(CC)=C(\F)CC(C#N)CCCC
InChIInChI=1S/C14H22FN/c1-4-7-9-12(11-16)10-14(15)13(6-3)8-5-2/h5,8,12H,4,6-7,9-10H2,1-3H3/b8-5-,14-13+
InChIKeySWIKWPLQHSAPEP-FCBYNYORSA-N
XLogP4.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 54.92
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

Citronellyl nitrile
CID 3033030
Citronellonitrile
CID 11789380
7-Nonenenitrile, 4,8-dimethyl-
CID 40058
(3S)-3,7-dimethyloct-6-enenitrile
CID 71601137
2-(Difluoromethyl)-4,8-dimethylnon-7-enenitrile
CID 176438036
3-Cyclohexene-1-carbonitrile, 4-methyl-5-(3-methyl-2-buten-1-yl)-
CID 175286
2-(Cyclohexylmethyl)-2-fluorohexa-3,5-dienenitrile
CID 56615957
(5S)-2-fluoro-5-methylcyclohexa-1,3-diene-1-carbonitrile
CID 67968123
4-Fluoro-5-methylcyclohexene-1-carbonitrile
CID 70190485
5-(1,2-Difluoro-2-methylpropyl)cyclohexa-1,3-diene-1-carbonitrile
CID 70316371
(Z)-4-fluoro-2-pentyldec-3-enenitrile
CID 87964704
2,6-difluoro-4-[(3E,5Z)-octa-1,3,5-trien-4-yl]cyclohex-2-ene-1-carbonitrile
CID 89277372

Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-2-butyl-5-ethyl-4-fluoroocta-4,6-dienenitrile?
The IUPAC name of (4E,6Z)-2-butyl-5-ethyl-4-fluoroocta-4,6-dienenitrile (CID 130451929) is (4E,6Z)-2-butyl-5-ethyl-4-fluoroocta-4,6-dienenitrile.
What is the SMILES notation for (4E,6Z)-2-butyl-5-ethyl-4-fluoroocta-4,6-dienenitrile?
The canonical SMILES for (4E,6Z)-2-butyl-5-ethyl-4-fluoroocta-4,6-dienenitrile is C/C=C\C(CC)=C(\F)CC(C#N)CCCC.
What is the InChIKey of (4E,6Z)-2-butyl-5-ethyl-4-fluoroocta-4,6-dienenitrile?
The InChIKey is SWIKWPLQHSAPEP-FCBYNYORSA-N. The full InChI is InChI=1S/C14H22FN/c1-4-7-9-12(11-16)10-14(15)13(6-3)8-5-2/h5,8,12H,4,6-7,9-10H2,1-3H3/b8-5-,14-13+.
What are the key properties of (4E,6Z)-2-butyl-5-ethyl-4-fluoroocta-4,6-dienenitrile?
(4E,6Z)-2-butyl-5-ethyl-4-fluoroocta-4,6-dienenitrile has a molecular weight of 223.34 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-2-butyl-5-ethyl-4-fluoroocta-4,6-dienenitrile is sourced from PubChem (CID 130451929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).