(2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile

C20H31NO — CID 134840471

IUPAC(2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile
SMILESC/C(=C\CC/C(C)=C/CC/C(C)=C/C=C(\C#N)C(C)C)CO
InChIInChI=1S/C20H31NO/c1-16(2)20(14-21)13-12-18(4)10-6-8-17(3)9-7-11-19(5)15-22/h8,11-13,16,22H,6-7,9-10,15H2,1-5H3/b17-8+,18-12+,19-11+,20-13+
InChIKeyUDWHZWNMLSZTOS-UIHRRHQOSA-N
MW301.47 g/mol
LogP5.48
Rot. Bonds9

About (2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile

(2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile (PubChem CID 134840471) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile.

Molecular Properties

Compound Name(2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile
PubChem CID134840471
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile
SMILESC/C(=C\CC/C(C)=C/CC/C(C)=C/C=C(\C#N)C(C)C)CO
InChIInChI=1S/C20H31NO/c1-16(2)20(14-21)13-12-18(4)10-6-8-17(3)9-7-11-19(5)15-22/h8,11-13,16,22H,6-7,9-10,15H2,1-5H3/b17-8+,18-12+,19-11+,20-13+
InChIKeyUDWHZWNMLSZTOS-UIHRRHQOSA-N
XLogP5.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.47
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile with MolForge

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Related Compounds

(4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienenitrile
CID 15520855
(2Z,4E)-8-hydroxy-5,9-dimethyl-2-propan-2-yldeca-2,4,9-trienenitrile
CID 10944361
(2Z,4E,8E)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenenitrile
CID 10266874
(Z,2Z)-3-ethyl-2-ethylidene-5-hydroxyhex-3-enenitrile
CID 10975836
14-Hydroxy-2-(1-methylethyl)-5,9,13-trimethyl-2,4,8,12-tetradecatetraenenitrile
CID 54348308
4-Hydroxy-2-(1-methylethyl)-5,9,13-trimethyl-2,4,8,12-tetradecatetraenenitrile
CID 86747213
(2E,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile
CID 88461067
(2E,4Z,8E)-4-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile
CID 88462042
(E,2R)-2-ethyl-6-hydroxy-5-methylhex-4-enenitrile
CID 89419040
3-Hydroxy-4,6-dimethyloct-4-enenitrile
CID 123308452
3-[(1R)-1-hydroxyethyl]cyclohexa-1,3-diene-1-carbonitrile
CID 126661191
(2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile
CID 134332909

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile?
The IUPAC name of (2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile (CID 134840471) is (2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile.
What is the SMILES notation for (2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile?
The canonical SMILES for (2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile is C/C(=C\CC/C(C)=C/CC/C(C)=C/C=C(\C#N)C(C)C)CO.
What is the InChIKey of (2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile?
The InChIKey is UDWHZWNMLSZTOS-UIHRRHQOSA-N. The full InChI is InChI=1S/C20H31NO/c1-16(2)20(14-21)13-12-18(4)10-6-8-17(3)9-7-11-19(5)15-22/h8,11-13,16,22H,6-7,9-10,15H2,1-5H3/b17-8+,18-12+,19-11+,20-13+.
What are the key properties of (2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile?
(2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile has a molecular weight of 301.47 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,8E,12E)-14-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenenitrile is sourced from PubChem (CID 134840471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).