(3Z)-trideca-3,12-dienenitrile

C13H21N — CID 57495068

IUPAC(3Z)-trideca-3,12-dienenitrile
SMILESC=CCCCCCCC/C=C\CC#N
InChIInChI=1S/C13H21N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,10-11H,1,3-9,12H2/b11-10-
InChIKeyDBWSGRFEGVADLQ-KHPPLWFESA-N
MW191.32 g/mol
LogP4.37
Rot. Bonds9

About (3Z)-trideca-3,12-dienenitrile

(3Z)-trideca-3,12-dienenitrile (PubChem CID 57495068) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (3Z)-trideca-3,12-dienenitrile.

Molecular Properties

Compound Name(3Z)-trideca-3,12-dienenitrile
PubChem CID57495068
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(3Z)-trideca-3,12-dienenitrile
SMILESC=CCCCCCCC/C=C\CC#N
InChIInChI=1S/C13H21N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,10-11H,1,3-9,12H2/b11-10-
InChIKeyDBWSGRFEGVADLQ-KHPPLWFESA-N
XLogP4.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E,9E)-tetradeca-3,9,13-trienenitrile
CID 101282520
tetradeca-4,13-dienenitrile
CID 76548823
heptahexaconta-1,23,66-triene
CID 57275880
icosa-1,9,19-triene
CID 57001912
(Z)-pentadec-3-enenitrile
CID 139591512
oct-7-enenitrile
CID 10909562
(Z)-12-methyltridec-3-enenitrile
CID 139591506
(6E)-tetradeca-6,13-dien-1,3-diyne
CID 101412568
dodeca-1,6,11-triene
CID 548864
heptacosa-1,26-diene
CID 58905535
heptadeca-1,16-diene
CID 6429392
(1Z)-nona-1,8-dien-1-amine
CID 149197195

Frequently Asked Questions

What is the IUPAC name of (3Z)-trideca-3,12-dienenitrile?
The IUPAC name of (3Z)-trideca-3,12-dienenitrile (CID 57495068) is (3Z)-trideca-3,12-dienenitrile.
What is the SMILES notation for (3Z)-trideca-3,12-dienenitrile?
The canonical SMILES for (3Z)-trideca-3,12-dienenitrile is C=CCCCCCCC/C=C\CC#N.
What is the InChIKey of (3Z)-trideca-3,12-dienenitrile?
The InChIKey is DBWSGRFEGVADLQ-KHPPLWFESA-N. The full InChI is InChI=1S/C13H21N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2,10-11H,1,3-9,12H2/b11-10-.
What are the key properties of (3Z)-trideca-3,12-dienenitrile?
(3Z)-trideca-3,12-dienenitrile has a molecular weight of 191.32 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-trideca-3,12-dienenitrile is sourced from PubChem (CID 57495068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).