4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile

C31H53NO4 — CID 170082022

IUPAC4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1cc(C)c(C#N)c(OC)c1
InChIInChI=1S/C31H53NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35-26-29(24-33)36-25-28-21-27(2)30(23-32)31(22-28)34-3/h21-22,29,33H,4-20,24-26H2,1-3H3/t29-/m0/s1
InChIKeyRQWUUUPZLJQPPV-LJAQVGFWSA-N
MW503.77 g/mol
LogP8.03
Rot. Bonds24

About 4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile

4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile (PubChem CID 170082022) has the molecular formula C31H53NO4 and a molecular weight of 503.77 g/mol. Its IUPAC name is 4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile
PubChem CID170082022
Molecular FormulaC31H53NO4
Molecular Weight503.77 g/mol
Exact Mass503.40
IUPAC Name4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1cc(C)c(C#N)c(OC)c1
InChIInChI=1S/C31H53NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35-26-29(24-33)36-25-28-21-27(2)30(23-32)31(22-28)34-3/h21-22,29,33H,4-20,24-26H2,1-3H3/t29-/m0/s1
InChIKeyRQWUUUPZLJQPPV-LJAQVGFWSA-N
XLogP8.03
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.77
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol
CID 162685942
2-[(2-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol
CID 171481079
3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile
CID 163260102
5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile
CID 167021987
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
2-methoxy-4-(octoxymethyl)benzonitrile
CID 106788564
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
[(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 175428210

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile?
The IUPAC name of 4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile (CID 170082022) is 4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile.
What is the SMILES notation for 4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile?
The canonical SMILES for 4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile is CCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1cc(C)c(C#N)c(OC)c1.
What is the InChIKey of 4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile?
The InChIKey is RQWUUUPZLJQPPV-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H53NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35-26-29(24-33)36-25-28-21-27(2)30(23-32)31(22-28)34-3/h21-22,29,33H,4-20,24-26H2,1-3H3/t29-/m0/s1.
What are the key properties of 4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile?
4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile has a molecular weight of 503.77 g/mol, XLogP of 8.03, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile is sourced from PubChem (CID 170082022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).