4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile

C23H37NO — CID 91884767

IUPAC4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile
SMILESCCCCCCCCCCCCCC(C)(C)c1cc(C#N)ccc1O
InChIInChI=1S/C23H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-17-23(2,3)21-18-20(19-24)15-16-22(21)25/h15-16,18,25H,4-14,17H2,1-3H3
InChIKeyVZFOQLSTVINYQU-UHFFFAOYSA-N
MW343.56 g/mol
LogP7.24
Rot. Bonds13

About 4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile

4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile (PubChem CID 91884767) has the molecular formula C23H37NO and a molecular weight of 343.56 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile
PubChem CID91884767
Molecular FormulaC23H37NO
Molecular Weight343.56 g/mol
Exact Mass343.29
IUPAC Name4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile
SMILESCCCCCCCCCCCCCC(C)(C)c1cc(C#N)ccc1O
InChIInChI=1S/C23H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-17-23(2,3)21-18-20(19-24)15-16-22(21)25/h15-16,18,25H,4-14,17H2,1-3H3
InChIKeyVZFOQLSTVINYQU-UHFFFAOYSA-N
XLogP7.24
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 57.24
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

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CID 54404925
6-(2-methyloctan-2-yl)pyridine-3-carbonitrile
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3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile
CID 154951803
3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
CID 54503359
2,6-bis(2-methyloctan-2-yl)phenol
CID 87300429
2,5-bis(2-methylheptan-2-yl)phenol
CID 87703895
5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol
CID 21499187
bis(3,4-dihydroxybenzonitrile);tris(trimethyl(octadecyl)azanium);borate
CID 173160660
2-(2-methylbutan-2-yl)-4-nonylphenol
CID 139606496
3-[5-hydroxy-2-(2-methyloctadecan-2-yl)phenyl]sulfanyl-4-(2-methyloctadecan-2-yl)phenol
CID 57144494
2-[2-(2-hydroxyphenyl)octan-2-yl]phenol
CID 22402788
3-(2-ethyl-2-methyloctyl)benzonitrile
CID 135265138

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile?
The IUPAC name of 4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile (CID 91884767) is 4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile.
What is the SMILES notation for 4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile?
The canonical SMILES for 4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile is CCCCCCCCCCCCCC(C)(C)c1cc(C#N)ccc1O.
What is the InChIKey of 4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile?
The InChIKey is VZFOQLSTVINYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO/c1-4-5-6-7-8-9-10-11-12-13-14-17-23(2,3)21-18-20(19-24)15-16-22(21)25/h15-16,18,25H,4-14,17H2,1-3H3.
What are the key properties of 4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile?
4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile has a molecular weight of 343.56 g/mol, XLogP of 7.24, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile is sourced from PubChem (CID 91884767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).