ethyl N,N-didodecylcarbamate

C27H55NO2 — CID 70629624

IUPACethyl N,N-didodecylcarbamate
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C27H55NO2/c1-4-7-9-11-13-15-17-19-21-23-25-28(27(29)30-6-3)26-24-22-20-18-16-14-12-10-8-5-2/h4-26H2,1-3H3
InChIKeyFXHNELKEIQTYBX-UHFFFAOYSA-N
MW425.74 g/mol
LogP9.29
Rot. Bonds23

About ethyl N,N-didodecylcarbamate

ethyl N,N-didodecylcarbamate (PubChem CID 70629624) has the molecular formula C27H55NO2 and a molecular weight of 425.74 g/mol. Its IUPAC name is ethyl N,N-didodecylcarbamate.

Molecular Properties

Compound Nameethyl N,N-didodecylcarbamate
PubChem CID70629624
Molecular FormulaC27H55NO2
Molecular Weight425.74 g/mol
Exact Mass425.42
IUPAC Nameethyl N,N-didodecylcarbamate
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)OCC
InChIInChI=1S/C27H55NO2/c1-4-7-9-11-13-15-17-19-21-23-25-28(27(29)30-6-3)26-24-22-20-18-16-14-12-10-8-5-2/h4-26H2,1-3H3
InChIKeyFXHNELKEIQTYBX-UHFFFAOYSA-N
XLogP9.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.74
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate
CID 23053337
ethyl N,N-di(heptadecyl)carbamate
CID 70629745
ethyl N-heptyl-N-(3-hydroxypropyl)carbamate
CID 64593193
ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol
CID 163902073
octyl N,N-di(undecyl)carbamate
CID 168918683
octyl N,N-di(nonyl)carbamate
CID 168918776
propyl N,N-diheptylcarbamate
CID 168918832
chloromethyl N,N-di(pentadecyl)carbamate
CID 177225188
benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate
CID 70629730
benzene-1,3-diol;ethyl N,N-didecylcarbamate
CID 70629401
ethyl N-(formamidomethyl)-N-hexylcarbamate
CID 54056143
ethyl N-methyl-N-octylcarbamate
CID 15790108

Frequently Asked Questions

What is the IUPAC name of ethyl N,N-didodecylcarbamate?
The IUPAC name of ethyl N,N-didodecylcarbamate (CID 70629624) is ethyl N,N-didodecylcarbamate.
What is the SMILES notation for ethyl N,N-didodecylcarbamate?
The canonical SMILES for ethyl N,N-didodecylcarbamate is CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl N,N-didodecylcarbamate?
The InChIKey is FXHNELKEIQTYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO2/c1-4-7-9-11-13-15-17-19-21-23-25-28(27(29)30-6-3)26-24-22-20-18-16-14-12-10-8-5-2/h4-26H2,1-3H3.
What are the key properties of ethyl N,N-didodecylcarbamate?
ethyl N,N-didodecylcarbamate has a molecular weight of 425.74 g/mol, XLogP of 9.29, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N-didodecylcarbamate is sourced from PubChem (CID 70629624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).