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

C20H31NO — CID 10266874

IUPAC(2Z,4E,8E)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenenitrile
SMILESC=C(C)C(O)CC/C(C)=C/CC/C(C)=C/C=C(\C#N)C(C)C
InChIInChI=1S/C20H31NO/c1-15(2)19(14-21)12-10-17(5)8-7-9-18(6)11-13-20(22)16(3)4/h9-10,12,15,20,22H,3,7-8,11,13H2,1-2,4-6H3/b17-10+,18-9+,19-12+
InChIKeyTUGYCLWJUMRXMX-SRSFJCHESA-N
MW301.47 g/mol
LogP5.48
Rot. Bonds9

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

(2Z,4E,8E)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenenitrile (PubChem CID 10266874) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is (2Z,4E,8E)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenenitrile.

Molecular Properties

Compound Name(2Z,4E,8E)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenenitrile
PubChem CID10266874
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name(2Z,4E,8E)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenenitrile
SMILESC=C(C)C(O)CC/C(C)=C/CC/C(C)=C/C=C(\C#N)C(C)C
InChIInChI=1S/C20H31NO/c1-15(2)19(14-21)12-10-17(5)8-7-9-18(6)11-13-20(22)16(3)4/h9-10,12,15,20,22H,3,7-8,11,13H2,1-2,4-6H3/b17-10+,18-9+,19-12+
InChIKeyTUGYCLWJUMRXMX-SRSFJCHESA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,8E)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenenitrile?
The IUPAC name of (2Z,4E,8E)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenenitrile (CID 10266874) is (2Z,4E,8E)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenenitrile.
What is the SMILES notation for (2Z,4E,8E)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenenitrile?
The canonical SMILES for (2Z,4E,8E)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenenitrile is C=C(C)C(O)CC/C(C)=C/CC/C(C)=C/C=C(\C#N)C(C)C.
What is the InChIKey of (2Z,4E,8E)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenenitrile?
The InChIKey is TUGYCLWJUMRXMX-SRSFJCHESA-N. The full InChI is InChI=1S/C20H31NO/c1-15(2)19(14-21)12-10-17(5)8-7-9-18(6)11-13-20(22)16(3)4/h9-10,12,15,20,22H,3,7-8,11,13H2,1-2,4-6H3/b17-10+,18-9+,19-12+.
What are the key properties of (2Z,4E,8E)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenenitrile?
(2Z,4E,8E)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-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)-12-hydroxy-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,13-tetraenenitrile is sourced from PubChem (CID 10266874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).