(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienenitrile

C16H25N — CID 5365886

IUPAC(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienenitrile
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC#N
InChIInChI=1S/C16H25N/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17/h8,10,12H,5-7,9,11H2,1-4H3/b15-10+,16-12+
InChIKeyCXMUQCRSSKJBHD-NCZFFCEISA-N
MW231.38 g/mol
LogP5.32
Rot. Bonds7

About (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienenitrile

(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienenitrile (PubChem CID 5365886) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienenitrile.

Molecular Properties

Compound Name(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienenitrile
PubChem CID5365886
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienenitrile
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC#N
InChIInChI=1S/C16H25N/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17/h8,10,12H,5-7,9,11H2,1-4H3/b15-10+,16-12+
InChIKeyCXMUQCRSSKJBHD-NCZFFCEISA-N
XLogP5.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500231.38
LogP ≤ 55.32
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 (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienenitrile?
The IUPAC name of (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienenitrile (CID 5365886) is (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienenitrile.
What is the SMILES notation for (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienenitrile?
The canonical SMILES for (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienenitrile is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC#N.
What is the InChIKey of (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienenitrile?
The InChIKey is CXMUQCRSSKJBHD-NCZFFCEISA-N. The full InChI is InChI=1S/C16H25N/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17/h8,10,12H,5-7,9,11H2,1-4H3/b15-10+,16-12+.
What are the key properties of (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienenitrile?
(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienenitrile has a molecular weight of 231.38 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienenitrile is sourced from PubChem (CID 5365886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).