(3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile

C13H13NO — CID 134242142

IUPAC(3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile
SMILESC=C(O)/C=C\C(=C)C(=C)/C=C\C(=C)C#N
InChIInChI=1S/C13H13NO/c1-10(9-14)5-6-11(2)12(3)7-8-13(4)15/h5-8,15H,1-4H2/b6-5-,8-7-
InChIKeyKODCDYXWXQSRGZ-ISTTXYCBSA-N
MW199.25 g/mol
LogP3.36
Rot. Bonds5

About (3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile

(3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile (PubChem CID 134242142) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is (3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile.

Molecular Properties

Compound Name(3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile
PubChem CID134242142
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name(3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile
SMILESC=C(O)/C=C\C(=C)C(=C)/C=C\C(=C)C#N
InChIInChI=1S/C13H13NO/c1-10(9-14)5-6-11(2)12(3)7-8-13(4)15/h5-8,15H,1-4H2/b6-5-,8-7-
InChIKeyKODCDYXWXQSRGZ-ISTTXYCBSA-N
XLogP3.36
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile?
The IUPAC name of (3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile (CID 134242142) is (3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile.
What is the SMILES notation for (3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile?
The canonical SMILES for (3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile is C=C(O)/C=C\C(=C)C(=C)/C=C\C(=C)C#N.
What is the InChIKey of (3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile?
The InChIKey is KODCDYXWXQSRGZ-ISTTXYCBSA-N. The full InChI is InChI=1S/C13H13NO/c1-10(9-14)5-6-11(2)12(3)7-8-13(4)15/h5-8,15H,1-4H2/b6-5-,8-7-.
What are the key properties of (3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile?
(3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile has a molecular weight of 199.25 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile is sourced from PubChem (CID 134242142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).