(3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile

C19H16F3NO — CID 145464183

IUPAC(3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile
SMILESC=C(O)/C=C(/F)C(=C)C(=C)/C=C(/F)C(=C)C(=C)/C=C(/F)C(=C)C#N
InChIInChI=1S/C19H16F3NO/c1-11(7-17(20)13(3)10-23)15(5)18(21)8-12(2)16(6)19(22)9-14(4)24/h7-9,24H,1-6H2/b17-7+,18-8+,19-9+
InChIKeyJEJCAAUCADFHQX-IPGLFECDSA-N
MW331.34 g/mol
LogP5.92
Rot. Bonds8

About (3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile

(3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile (PubChem CID 145464183) has the molecular formula C19H16F3NO and a molecular weight of 331.34 g/mol. Its IUPAC name is (3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile.

Molecular Properties

Compound Name(3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile
PubChem CID145464183
Molecular FormulaC19H16F3NO
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name(3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile
SMILESC=C(O)/C=C(/F)C(=C)C(=C)/C=C(/F)C(=C)C(=C)/C=C(/F)C(=C)C#N
InChIInChI=1S/C19H16F3NO/c1-11(7-17(20)13(3)10-23)15(5)18(21)8-12(2)16(6)19(22)9-14(4)24/h7-9,24H,1-6H2/b17-7+,18-8+,19-9+
InChIKeyJEJCAAUCADFHQX-IPGLFECDSA-N
XLogP5.92
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.34
LogP ≤ 55.92
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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Related Compounds

(3E)-3-fluoro-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
CID 142974058
(3E)-5-hydroxy-2-methylidene-3-(trifluoromethyl)hexa-3,5-dienenitrile
CID 143092600
(3Z,7E,11E)-7,11-difluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile
CID 145464096
2-Fluoro-6-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carbonitrile
CID 163467942
(3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile
CID 134242142
(2E,3Z,7Z)-2-ethylidene-9-hydroxy-5,6-dimethylidenedeca-3,7,9-trienenitrile
CID 141816606
(2E,4E,7Z)-2-ethyl-9-hydroxy-5-methyl-6-methylidenedeca-2,4,7,9-tetraenenitrile
CID 143794627
ethane;(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile
CID 143794630
(2E,4E,7Z)-9-hydroxy-2,5-dimethyl-6-methylidenedeca-2,4,7,9-tetraenenitrile
CID 143794631

Frequently Asked Questions

What is the IUPAC name of (3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile?
The IUPAC name of (3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile (CID 145464183) is (3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile.
What is the SMILES notation for (3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile?
The canonical SMILES for (3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile is C=C(O)/C=C(/F)C(=C)C(=C)/C=C(/F)C(=C)C(=C)/C=C(/F)C(=C)C#N.
What is the InChIKey of (3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile?
The InChIKey is JEJCAAUCADFHQX-IPGLFECDSA-N. The full InChI is InChI=1S/C19H16F3NO/c1-11(7-17(20)13(3)10-23)15(5)18(21)8-12(2)16(6)19(22)9-14(4)24/h7-9,24H,1-6H2/b17-7+,18-8+,19-9+.
What are the key properties of (3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile?
(3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile has a molecular weight of 331.34 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,11E)-3,7,11-trifluoro-13-hydroxy-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile is sourced from PubChem (CID 145464183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).