(3E,5E,8E)-dodeca-3,5,8-trienenitrile

C12H17N — CID 101282343

IUPAC(3E,5E,8E)-dodeca-3,5,8-trienenitrile
SMILESCCC/C=C/C/C=C/C=C/CC#N
InChIInChI=1S/C12H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h4-5,7-10H,2-3,6,11H2,1H3/b5-4+,8-7+,10-9+
InChIKeyTUFMLJVUONFWBF-FAMOWBKMSA-N
MW175.27 g/mol
LogP3.76
Rot. Bonds6

About (3E,5E,8E)-dodeca-3,5,8-trienenitrile

(3E,5E,8E)-dodeca-3,5,8-trienenitrile (PubChem CID 101282343) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is (3E,5E,8E)-dodeca-3,5,8-trienenitrile.

Molecular Properties

Compound Name(3E,5E,8E)-dodeca-3,5,8-trienenitrile
PubChem CID101282343
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name(3E,5E,8E)-dodeca-3,5,8-trienenitrile
SMILESCCC/C=C/C/C=C/C=C/CC#N
InChIInChI=1S/C12H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h4-5,7-10H,2-3,6,11H2,1H3/b5-4+,8-7+,10-9+
InChIKeyTUFMLJVUONFWBF-FAMOWBKMSA-N
XLogP3.76
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,6E,9E)-trideca-3,6,9-trienenitrile
CID 101282411
(3E,6E,10E)-tetradeca-3,6,10-trienenitrile
CID 101282505
(3E,5E,8E)-tetradeca-3,5,8-trienenitrile
CID 101282497
(4Z,7Z,10Z,13Z)-heptadeca-4,7,10,13-tetraene
CID 10473036
(3E,5E,7E)-trideca-3,5,7-trienenitrile
CID 101282404
(Z)-pentadec-3-enenitrile
CID 139591512
(3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile
CID 143155221
(2E,4E,7E)-undeca-2,4,7-trienoate
CID 20563781
(2E,5E)-nona-2,5-dien-1-ol
CID 12773963
1-iododeca-3,6-diene
CID 71329252
(4E,7Z)-trideca-4,7-dienenitrile
CID 14381080
trideca-3,5,8-triene
CID 154411213

Frequently Asked Questions

What is the IUPAC name of (3E,5E,8E)-dodeca-3,5,8-trienenitrile?
The IUPAC name of (3E,5E,8E)-dodeca-3,5,8-trienenitrile (CID 101282343) is (3E,5E,8E)-dodeca-3,5,8-trienenitrile.
What is the SMILES notation for (3E,5E,8E)-dodeca-3,5,8-trienenitrile?
The canonical SMILES for (3E,5E,8E)-dodeca-3,5,8-trienenitrile is CCC/C=C/C/C=C/C=C/CC#N.
What is the InChIKey of (3E,5E,8E)-dodeca-3,5,8-trienenitrile?
The InChIKey is TUFMLJVUONFWBF-FAMOWBKMSA-N. The full InChI is InChI=1S/C12H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h4-5,7-10H,2-3,6,11H2,1H3/b5-4+,8-7+,10-9+.
What are the key properties of (3E,5E,8E)-dodeca-3,5,8-trienenitrile?
(3E,5E,8E)-dodeca-3,5,8-trienenitrile has a molecular weight of 175.27 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,8E)-dodeca-3,5,8-trienenitrile is sourced from PubChem (CID 101282343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).