(2E,12E)-pentadeca-2,12-dienenitrile

C15H25N — CID 129206636

IUPAC(2E,12E)-pentadeca-2,12-dienenitrile
SMILESCC/C=C/CCCCCCCC/C=C/C#N
InChIInChI=1S/C15H25N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h3-4,13-14H,2,5-12H2,1H3/b4-3+,14-13+
InChIKeyUULIHRRGNFRJHB-QCQWJPBMSA-N
MW219.37 g/mol
LogP5.15
Rot. Bonds10

About (2E,12E)-pentadeca-2,12-dienenitrile

(2E,12E)-pentadeca-2,12-dienenitrile (PubChem CID 129206636) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is (2E,12E)-pentadeca-2,12-dienenitrile.

Molecular Properties

Compound Name(2E,12E)-pentadeca-2,12-dienenitrile
PubChem CID129206636
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name(2E,12E)-pentadeca-2,12-dienenitrile
SMILESCC/C=C/CCCCCCCC/C=C/C#N
InChIInChI=1S/C15H25N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h3-4,13-14H,2,5-12H2,1H3/b4-3+,14-13+
InChIKeyUULIHRRGNFRJHB-QCQWJPBMSA-N
XLogP5.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500219.37
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,9E)-dodeca-2,9-dienenitrile
CID 129206615
(2E,11E)-tetradeca-2,11-dienenitrile
CID 129206569
(2E,8Z)-undeca-2,8-dienenitrile
CID 129206614
(2E,5E,11E)-tetradeca-2,5,11-trienenitrile
CID 101282472
(2E,6E)-trideca-2,6-dienenitrile
CID 129206622
(E)-undec-2-enenitrile
CID 6538104
(2E,8E)-tetradeca-2,8-dienenitrile
CID 129206648
dodeca-2,6-dienenitrile
CID 140790991
(3E,16E)-nonadeca-3,16-diene
CID 157471321
(E)-dec-7-enenitrile
CID 88850471
(2E,8E)-deca-2,8-dienenitrile
CID 129206584
trideca-4,10-dienenitrile
CID 131746236

Frequently Asked Questions

What is the IUPAC name of (2E,12E)-pentadeca-2,12-dienenitrile?
The IUPAC name of (2E,12E)-pentadeca-2,12-dienenitrile (CID 129206636) is (2E,12E)-pentadeca-2,12-dienenitrile.
What is the SMILES notation for (2E,12E)-pentadeca-2,12-dienenitrile?
The canonical SMILES for (2E,12E)-pentadeca-2,12-dienenitrile is CC/C=C/CCCCCCCC/C=C/C#N.
What is the InChIKey of (2E,12E)-pentadeca-2,12-dienenitrile?
The InChIKey is UULIHRRGNFRJHB-QCQWJPBMSA-N. The full InChI is InChI=1S/C15H25N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h3-4,13-14H,2,5-12H2,1H3/b4-3+,14-13+.
What are the key properties of (2E,12E)-pentadeca-2,12-dienenitrile?
(2E,12E)-pentadeca-2,12-dienenitrile has a molecular weight of 219.37 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,12E)-pentadeca-2,12-dienenitrile is sourced from PubChem (CID 129206636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).