(E)-4,8,12-trimethyltridec-3-enenitrile

C16H29N — CID 88939328

IUPAC(E)-4,8,12-trimethyltridec-3-enenitrile
SMILESC/C(=C\CC#N)CCCC(C)CCCC(C)C
InChIInChI=1S/C16H29N/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17/h12,14-15H,5-11H2,1-4H3/b16-12+
InChIKeyDBFBSDXDDRGYGJ-FOWTUZBSSA-N
MW235.41 g/mol
LogP5.48
Rot. Bonds9

About (E)-4,8,12-trimethyltridec-3-enenitrile

(E)-4,8,12-trimethyltridec-3-enenitrile (PubChem CID 88939328) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is (E)-4,8,12-trimethyltridec-3-enenitrile.

Molecular Properties

Compound Name(E)-4,8,12-trimethyltridec-3-enenitrile
PubChem CID88939328
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name(E)-4,8,12-trimethyltridec-3-enenitrile
SMILESC/C(=C\CC#N)CCCC(C)CCCC(C)C
InChIInChI=1S/C16H29N/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17/h12,14-15H,5-11H2,1-4H3/b16-12+
InChIKeyDBFBSDXDDRGYGJ-FOWTUZBSSA-N
XLogP5.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500235.41
LogP ≤ 55.48
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

(E)-3,7,11,15-tetramethyl(2,5,6,9,10,13,14-13C7)hexadec-2-en-1-ol
CID 10638184
(E,7S,11S)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905050
(E,7R,11R)-1-bromo-3,7,11,15-tetramethylhexadec-2-ene
CID 12905048
CID 160640482
CID 160640482
(E)-3,7,11,15,20,24,28-heptamethylnonacos-2-en-1-ol
CID 174796442
(E)-2,2,5,9,13-pentamethyltetradec-4-ene
CID 58883085
(14E,19E)-2,6,10,14,20,24,28,32-octamethyltritriaconta-14,19-dien-17-one
CID 6272650
3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30-octaen-1-ol
CID 162895181
(E)-2,6,10-trimethylundec-1-ene-1-thiol
CID 25254254
(E)-2,6,10,14-tetramethylpentadec-1-ene-1-thiol
CID 25254401
(E,20R,24R)-2,6,10,16,20,24,28-heptamethylnonacos-15-en-14-ol
CID 174796441
(E)-2,6,10,13-tetramethyltetradec-6-ene
CID 58292425

Frequently Asked Questions

What is the IUPAC name of (E)-4,8,12-trimethyltridec-3-enenitrile?
The IUPAC name of (E)-4,8,12-trimethyltridec-3-enenitrile (CID 88939328) is (E)-4,8,12-trimethyltridec-3-enenitrile.
What is the SMILES notation for (E)-4,8,12-trimethyltridec-3-enenitrile?
The canonical SMILES for (E)-4,8,12-trimethyltridec-3-enenitrile is C/C(=C\CC#N)CCCC(C)CCCC(C)C.
What is the InChIKey of (E)-4,8,12-trimethyltridec-3-enenitrile?
The InChIKey is DBFBSDXDDRGYGJ-FOWTUZBSSA-N. The full InChI is InChI=1S/C16H29N/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17/h12,14-15H,5-11H2,1-4H3/b16-12+.
What are the key properties of (E)-4,8,12-trimethyltridec-3-enenitrile?
(E)-4,8,12-trimethyltridec-3-enenitrile has a molecular weight of 235.41 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,8,12-trimethyltridec-3-enenitrile is sourced from PubChem (CID 88939328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).