3-[(1S,3E,5Z)-1-hydroxypentadeca-3,5-dienyl]benzonitrile

C22H31NO — CID 88601549

IUPAC3-[(1S,3E,5Z)-1-hydroxypentadeca-3,5-dienyl]benzonitrile
SMILESCCCCCCCCC/C=C\C=C\C[C@H](O)c1cccc(C#N)c1
InChIInChI=1S/C22H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22(24)21-16-14-15-20(18-21)19-23/h10-16,18,22,24H,2-9,17H2,1H3/b11-10-,13-12+/t22-/m0/s1
InChIKeyBQWQYIQPKSSFRW-REDFWKSISA-N
MW325.50 g/mol
LogP6.23
Rot. Bonds12

About 3-[(1S,3E,5Z)-1-hydroxypentadeca-3,5-dienyl]benzonitrile

3-[(1S,3E,5Z)-1-hydroxypentadeca-3,5-dienyl]benzonitrile (PubChem CID 88601549) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is 3-[(1S,3E,5Z)-1-hydroxypentadeca-3,5-dienyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S,3E,5Z)-1-hydroxypentadeca-3,5-dienyl]benzonitrile
PubChem CID88601549
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name3-[(1S,3E,5Z)-1-hydroxypentadeca-3,5-dienyl]benzonitrile
SMILESCCCCCCCCC/C=C\C=C\C[C@H](O)c1cccc(C#N)c1
InChIInChI=1S/C22H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22(24)21-16-14-15-20(18-21)19-23/h10-16,18,22,24H,2-9,17H2,1H3/b11-10-,13-12+/t22-/m0/s1
InChIKeyBQWQYIQPKSSFRW-REDFWKSISA-N
XLogP6.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
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4-(1-hydroxynonyl)benzonitrile
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3-[1-hydroxy-2-(2-methoxyphenyl)ethyl]benzonitrile
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4-[(Z)-oct-1-enyl]benzonitrile
CID 10632395
butane;3-pentan-2-ylbenzonitrile
CID 142253626
4-[(E)-1-hydroxyhept-2-enyl]benzonitrile
CID 10921890
3-(3,3,4,4,4-pentafluoro-1-hydroxybutyl)benzonitrile
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(22E)-heptatetraconta-22,24-diene
CID 56629131

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3E,5Z)-1-hydroxypentadeca-3,5-dienyl]benzonitrile?
The IUPAC name of 3-[(1S,3E,5Z)-1-hydroxypentadeca-3,5-dienyl]benzonitrile (CID 88601549) is 3-[(1S,3E,5Z)-1-hydroxypentadeca-3,5-dienyl]benzonitrile.
What is the SMILES notation for 3-[(1S,3E,5Z)-1-hydroxypentadeca-3,5-dienyl]benzonitrile?
The canonical SMILES for 3-[(1S,3E,5Z)-1-hydroxypentadeca-3,5-dienyl]benzonitrile is CCCCCCCCC/C=C\C=C\C[C@H](O)c1cccc(C#N)c1.
What is the InChIKey of 3-[(1S,3E,5Z)-1-hydroxypentadeca-3,5-dienyl]benzonitrile?
The InChIKey is BQWQYIQPKSSFRW-REDFWKSISA-N. The full InChI is InChI=1S/C22H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22(24)21-16-14-15-20(18-21)19-23/h10-16,18,22,24H,2-9,17H2,1H3/b11-10-,13-12+/t22-/m0/s1.
What are the key properties of 3-[(1S,3E,5Z)-1-hydroxypentadeca-3,5-dienyl]benzonitrile?
3-[(1S,3E,5Z)-1-hydroxypentadeca-3,5-dienyl]benzonitrile has a molecular weight of 325.50 g/mol, XLogP of 6.23, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3E,5Z)-1-hydroxypentadeca-3,5-dienyl]benzonitrile is sourced from PubChem (CID 88601549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).