dotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate

C40H81NO4 — CID 130218303

IUPACdotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)OC(=O)NCCCOC(C)(C)CO
InChIInChI=1S/C40H81NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(45-39(43)41-35-32-36-44-40(3,4)37-42)33-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h38,42H,5-37H2,1-4H3,(H,41,43)
InChIKeyVLWPICXREBODRP-UHFFFAOYSA-N
MW640.09 g/mol
LogP12.61
Rot. Bonds36

About dotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate

dotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate (PubChem CID 130218303) has the molecular formula C40H81NO4 and a molecular weight of 640.09 g/mol. Its IUPAC name is dotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate.

Molecular Properties

Compound Namedotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate
PubChem CID130218303
Molecular FormulaC40H81NO4
Molecular Weight640.09 g/mol
Exact Mass639.62
IUPAC Namedotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)OC(=O)NCCCOC(C)(C)CO
InChIInChI=1S/C40H81NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(45-39(43)41-35-32-36-44-40(3,4)37-42)33-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h38,42H,5-37H2,1-4H3,(H,41,43)
InChIKeyVLWPICXREBODRP-UHFFFAOYSA-N
XLogP12.61
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.09
LogP ≤ 512.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonacosan-15-yl N-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropyl]carbamate
CID 142542973
nonacosan-15-yl N-[3-[methyl-[(2-methylpropan-2-yl)oxymethyl]amino]oxypropyl]carbamate
CID 146204729
2,3-di(tetradecoxy)propyl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate
CID 130218296
hexadecan-8-yl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134607308
3-(undecan-4-yloxycarbonylamino)propyl 3-[methyl-[3-[methyl-[3-oxo-3-[3-(undecan-4-yloxycarbonylamino)propoxy]propyl]amino]propyl]amino]propanoate
CID 177084840
N-[2-(1-hydroxy-2-methylpropan-2-yl)oxyethyl]tetradecanamide
CID 137393842
4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid
CID 174259161
heptatriaconta-6,9,28,31-tetraen-19-yl N-(5-methylhexyl)carbamate
CID 123444717
heptadecan-9-yl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]hexanoate
CID 177094272
[(2R)-3,3-dimethylbutan-2-yl] N-octylcarbamate
CID 134419359
pentadecan-6-yl N-propan-2-ylcarbamate
CID 87949902
2,3-dioctadecoxypropyl N-[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxypropyl]carbamate
CID 146204794

Frequently Asked Questions

What is the IUPAC name of dotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate?
The IUPAC name of dotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate (CID 130218303) is dotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate.
What is the SMILES notation for dotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate?
The canonical SMILES for dotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)OC(=O)NCCCOC(C)(C)CO.
What is the InChIKey of dotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate?
The InChIKey is VLWPICXREBODRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H81NO4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(45-39(43)41-35-32-36-44-40(3,4)37-42)33-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h38,42H,5-37H2,1-4H3,(H,41,43).
What are the key properties of dotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate?
dotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate has a molecular weight of 640.09 g/mol, XLogP of 12.61, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dotriacontan-16-yl N-[3-(1-hydroxy-2-methylpropan-2-yl)oxypropyl]carbamate is sourced from PubChem (CID 130218303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).