2-(hydroxymethyl)docosyl N,N-dimethylcarbamate

C26H53NO3 — CID 157446903

IUPAC2-(hydroxymethyl)docosyl N,N-dimethylcarbamate
SMILESCCCCCCCCCCCCCCCCCCCCC(CO)COC(=O)N(C)C
InChIInChI=1S/C26H53NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(23-28)24-30-26(29)27(2)3/h25,28H,4-24H2,1-3H3
InChIKeyOCDANXQWFRVHIF-UHFFFAOYSA-N
MW427.71 g/mol
LogP7.72
Rot. Bonds22

About 2-(hydroxymethyl)docosyl N,N-dimethylcarbamate

2-(hydroxymethyl)docosyl N,N-dimethylcarbamate (PubChem CID 157446903) has the molecular formula C26H53NO3 and a molecular weight of 427.71 g/mol. Its IUPAC name is 2-(hydroxymethyl)docosyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name2-(hydroxymethyl)docosyl N,N-dimethylcarbamate
PubChem CID157446903
Molecular FormulaC26H53NO3
Molecular Weight427.71 g/mol
Exact Mass427.40
IUPAC Name2-(hydroxymethyl)docosyl N,N-dimethylcarbamate
SMILESCCCCCCCCCCCCCCCCCCCCC(CO)COC(=O)N(C)C
InChIInChI=1S/C26H53NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(23-28)24-30-26(29)27(2)3/h25,28H,4-24H2,1-3H3
InChIKeyOCDANXQWFRVHIF-UHFFFAOYSA-N
XLogP7.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.71
LogP ≤ 57.72
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

2-pentylnonyl N,N-dipropylcarbamate
CID 129131688
2-hexyldecyl N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamate
CID 24760195
2-pentyltridecan-1-ol
CID 19896300
2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-pentyldodecan-1-ol
CID 23125768
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463
2-nonylundecan-1-ol
CID 14397092
2-pentadecylpropane-1,3-diol
CID 91351654
2-octyldodecyl hydrogen carbonate
CID 89413986
dotriacontyl N,N-dimethylcarbamate
CID 175802283
heptyl N,N-dimethylcarbamate
CID 91542338

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)docosyl N,N-dimethylcarbamate?
The IUPAC name of 2-(hydroxymethyl)docosyl N,N-dimethylcarbamate (CID 157446903) is 2-(hydroxymethyl)docosyl N,N-dimethylcarbamate.
What is the SMILES notation for 2-(hydroxymethyl)docosyl N,N-dimethylcarbamate?
The canonical SMILES for 2-(hydroxymethyl)docosyl N,N-dimethylcarbamate is CCCCCCCCCCCCCCCCCCCCC(CO)COC(=O)N(C)C.
What is the InChIKey of 2-(hydroxymethyl)docosyl N,N-dimethylcarbamate?
The InChIKey is OCDANXQWFRVHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(23-28)24-30-26(29)27(2)3/h25,28H,4-24H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)docosyl N,N-dimethylcarbamate?
2-(hydroxymethyl)docosyl N,N-dimethylcarbamate has a molecular weight of 427.71 g/mol, XLogP of 7.72, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)docosyl N,N-dimethylcarbamate is sourced from PubChem (CID 157446903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).