2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile

C19H29NO2 — CID 90344302

IUPAC2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile
SMILESCCCCCCCCCCOc1cc(CO)cc(CC#N)c1
InChIInChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-12-22-19-14-17(10-11-20)13-18(15-19)16-21/h13-15,21H,2-10,12,16H2,1H3
InChIKeyAYTUJTQAYZPTAJ-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.76
Rot. Bonds12

About 2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile

2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile (PubChem CID 90344302) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile
PubChem CID90344302
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile
SMILESCCCCCCCCCCOc1cc(CO)cc(CC#N)c1
InChIInChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-12-22-19-14-17(10-11-20)13-18(15-19)16-21/h13-15,21H,2-10,12,16H2,1H3
InChIKeyAYTUJTQAYZPTAJ-UHFFFAOYSA-N
XLogP4.76
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
[3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane
CID 169256035
(3,5-dipentoxyphenyl)methanol
CID 121005447
3-(hydroxymethyl)-5-octoxyphenol
CID 59029723
(3-docosoxy-5-methoxyphenyl)methanol
CID 155440608
(3-butoxy-5-butylphenyl)methanol
CID 118269486
1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one
CID 59029684
lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane
CID 158398283
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580
(4-heptoxy-3,5-dimethoxyphenyl)methanol
CID 43516772
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-di(undecoxy)benzene
CID 173166651

Frequently Asked Questions

What is the IUPAC name of 2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile?
The IUPAC name of 2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile (CID 90344302) is 2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile is CCCCCCCCCCOc1cc(CO)cc(CC#N)c1.
What is the InChIKey of 2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile?
The InChIKey is AYTUJTQAYZPTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-12-22-19-14-17(10-11-20)13-18(15-19)16-21/h13-15,21H,2-10,12,16H2,1H3.
What are the key properties of 2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile?
2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile has a molecular weight of 303.45 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile is sourced from PubChem (CID 90344302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).