6-(3-hydroxy-2-propylphenyl)hexanenitrile

C15H21NO — CID 86162180

IUPAC6-(3-hydroxy-2-propylphenyl)hexanenitrile
SMILESCCCc1c(O)cccc1CCCCCC#N
InChIInChI=1S/C15H21NO/c1-2-8-14-13(10-7-11-15(14)17)9-5-3-4-6-12-16/h7,10-11,17H,2-6,8-9H2,1H3
InChIKeyLOXWKNMMRGLPRT-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.97
Rot. Bonds7

About 6-(3-hydroxy-2-propylphenyl)hexanenitrile

6-(3-hydroxy-2-propylphenyl)hexanenitrile (PubChem CID 86162180) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 6-(3-hydroxy-2-propylphenyl)hexanenitrile.

Molecular Properties

Compound Name6-(3-hydroxy-2-propylphenyl)hexanenitrile
PubChem CID86162180
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name6-(3-hydroxy-2-propylphenyl)hexanenitrile
SMILESCCCc1c(O)cccc1CCCCCC#N
InChIInChI=1S/C15H21NO/c1-2-8-14-13(10-7-11-15(14)17)9-5-3-4-6-12-16/h7,10-11,17H,2-6,8-9H2,1H3
InChIKeyLOXWKNMMRGLPRT-UHFFFAOYSA-N
XLogP3.97
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.97
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

2,3-di(nonadecyl)phenol
CID 151687635
2-butyl-3-hexylphenol
CID 141346396
3-butyl-2-hexylphenol
CID 66867063
3-dodecyl-2-nonylphenol;phosphorous acid
CID 71149565
1,3-dioctyl-2-propylbenzene
CID 90707443
2-propyl-1,3-di(tricosyl)benzene
CID 90723374
2-(hydroxymethyl)-3-icosylphenol
CID 54519550
2-dodecyl-3-(10-sulfanyldecyl)phenol
CID 151416798
3-ethyl-2-octylphenol
CID 66867297
2-decyl-3-(2-methylpropyl)phenol
CID 159869445
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
1,2,3-tri(icosyl)benzene
CID 90987509

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-2-propylphenyl)hexanenitrile?
The IUPAC name of 6-(3-hydroxy-2-propylphenyl)hexanenitrile (CID 86162180) is 6-(3-hydroxy-2-propylphenyl)hexanenitrile.
What is the SMILES notation for 6-(3-hydroxy-2-propylphenyl)hexanenitrile?
The canonical SMILES for 6-(3-hydroxy-2-propylphenyl)hexanenitrile is CCCc1c(O)cccc1CCCCCC#N.
What is the InChIKey of 6-(3-hydroxy-2-propylphenyl)hexanenitrile?
The InChIKey is LOXWKNMMRGLPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-2-8-14-13(10-7-11-15(14)17)9-5-3-4-6-12-16/h7,10-11,17H,2-6,8-9H2,1H3.
What are the key properties of 6-(3-hydroxy-2-propylphenyl)hexanenitrile?
6-(3-hydroxy-2-propylphenyl)hexanenitrile has a molecular weight of 231.34 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-2-propylphenyl)hexanenitrile is sourced from PubChem (CID 86162180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).