(4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile

C17H27NO — CID 135009237

IUPAC(4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile
SMILESC=C(C)C(O)CCC(C)=CCC/C(C)=C/CCC#N
InChIInChI=1S/C17H27NO/c1-14(2)17(19)12-11-16(4)10-7-9-15(3)8-5-6-13-18/h8,10,17,19H,1,5-7,9,11-12H2,2-4H3/b15-8+,16-10?
InChIKeyVRXAFHLXHQKHKM-CQXDTPHOSA-N
MW261.41 g/mol
LogP4.68
Rot. Bonds9

About (4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile

(4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile (PubChem CID 135009237) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile.

Molecular Properties

Compound Name(4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile
PubChem CID135009237
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile
SMILESC=C(C)C(O)CCC(C)=CCC/C(C)=C/CCC#N
InChIInChI=1S/C17H27NO/c1-14(2)17(19)12-11-16(4)10-7-9-15(3)8-5-6-13-18/h8,10,17,19H,1,5-7,9,11-12H2,2-4H3/b15-8+,16-10?
InChIKeyVRXAFHLXHQKHKM-CQXDTPHOSA-N
XLogP4.68
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile?
The IUPAC name of (4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile (CID 135009237) is (4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile.
What is the SMILES notation for (4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile?
The canonical SMILES for (4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile is C=C(C)C(O)CCC(C)=CCC/C(C)=C/CCC#N.
What is the InChIKey of (4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile?
The InChIKey is VRXAFHLXHQKHKM-CQXDTPHOSA-N. The full InChI is InChI=1S/C17H27NO/c1-14(2)17(19)12-11-16(4)10-7-9-15(3)8-5-6-13-18/h8,10,17,19H,1,5-7,9,11-12H2,2-4H3/b15-8+,16-10?.
What are the key properties of (4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile?
(4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile has a molecular weight of 261.41 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-12-hydroxy-5,9,13-trimethyltetradeca-4,8,13-trienenitrile is sourced from PubChem (CID 135009237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).