4-(1-hydroxynonyl)benzonitrile

C16H23NO — CID 115480852

IUPAC4-(1-hydroxynonyl)benzonitrile
SMILESCCCCCCCCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C16H23NO/c1-2-3-4-5-6-7-8-16(18)15-11-9-14(13-17)10-12-15/h9-12,16,18H,2-8H2,1H3
InChIKeyWTBJJDVHNUBZHZ-UHFFFAOYSA-N
MW245.37 g/mol
LogP4.34
Rot. Bonds8

About 4-(1-hydroxynonyl)benzonitrile

4-(1-hydroxynonyl)benzonitrile (PubChem CID 115480852) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-(1-hydroxynonyl)benzonitrile.

Molecular Properties

Compound Name4-(1-hydroxynonyl)benzonitrile
PubChem CID115480852
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name4-(1-hydroxynonyl)benzonitrile
SMILESCCCCCCCCC(O)c1ccc(C#N)cc1
InChIInChI=1S/C16H23NO/c1-2-3-4-5-6-7-8-16(18)15-11-9-14(13-17)10-12-15/h9-12,16,18H,2-8H2,1H3
InChIKeyWTBJJDVHNUBZHZ-UHFFFAOYSA-N
XLogP4.34
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-dodecan-6-ylbenzonitrile
CID 143747223
4-(1-hydroxytridecyl)phenol
CID 57120972
(1R)-1-(4-chlorophenyl)heptan-1-ol
CID 94505087
(1R)-1-(4-chlorophenyl)undecan-1-ol
CID 98483140
(1S)-1-(4-bromophenyl)octan-1-ol
CID 124554353
1-(4-fluorophenyl)dodecan-1-ol
CID 65426373
4-[3-(dimethylamino)-1-hydroxypropyl]benzonitrile
CID 19025856
4-(1-hydroxyhex-5-ynyl)benzonitrile
CID 114982853
(1R)-1-phenyloctan-1-ol
CID 12794259
(1R)-1-(4-bromophenyl)hexan-1-ol
CID 57438971
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
(1R,6R)-1,6-bis(4-butoxyphenyl)hexane-1,6-diol
CID 7452438

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxynonyl)benzonitrile?
The IUPAC name of 4-(1-hydroxynonyl)benzonitrile (CID 115480852) is 4-(1-hydroxynonyl)benzonitrile.
What is the SMILES notation for 4-(1-hydroxynonyl)benzonitrile?
The canonical SMILES for 4-(1-hydroxynonyl)benzonitrile is CCCCCCCCC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(1-hydroxynonyl)benzonitrile?
The InChIKey is WTBJJDVHNUBZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-2-3-4-5-6-7-8-16(18)15-11-9-14(13-17)10-12-15/h9-12,16,18H,2-8H2,1H3.
What are the key properties of 4-(1-hydroxynonyl)benzonitrile?
4-(1-hydroxynonyl)benzonitrile has a molecular weight of 245.37 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxynonyl)benzonitrile is sourced from PubChem (CID 115480852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).