ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol

C33H61NO4 — CID 163902073

IUPACethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)OCC.OCC#CC#CCO
InChIInChI=1S/C27H55NO2.C6H6O2/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;7-5-3-1-2-4-6-8/h4-26H2,1-3H3;7-8H,5-6H2
InChIKeyQKSOAWZHQPWKJW-UHFFFAOYSA-N
MW535.85 g/mol
LogP8.26
Rot. Bonds23

About ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol

ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol (PubChem CID 163902073) has the molecular formula C33H61NO4 and a molecular weight of 535.85 g/mol. Its IUPAC name is ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol.

Molecular Properties

Compound Nameethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol
PubChem CID163902073
Molecular FormulaC33H61NO4
Molecular Weight535.85 g/mol
Exact Mass535.46
IUPAC Nameethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)OCC.OCC#CC#CCO
InChIInChI=1S/C27H55NO2.C6H6O2/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;7-5-3-1-2-4-6-8/h4-26H2,1-3H3;7-8H,5-6H2
InChIKeyQKSOAWZHQPWKJW-UHFFFAOYSA-N
XLogP8.26
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.85
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N,N-didodecylcarbamate
CID 70629624
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
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
2-hydroxyethyl N-hexyl-N-(2-hydroxyethyl)carbamate
CID 57213221
benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate
CID 70629730
benzene-1,3-diol;ethyl N,N-didecylcarbamate
CID 70629401
[2-(methylamino)-2-oxoethyl] N,N-dihexylcarbamate
CID 11960466

Frequently Asked Questions

What is the IUPAC name of ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol?
The IUPAC name of ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol (CID 163902073) is ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol.
What is the SMILES notation for ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol?
The canonical SMILES for ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol is CCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)OCC.OCC#CC#CCO.
What is the InChIKey of ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol?
The InChIKey is QKSOAWZHQPWKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO2.C6H6O2/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;7-5-3-1-2-4-6-8/h4-26H2,1-3H3;7-8H,5-6H2.
What are the key properties of ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol?
ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol has a molecular weight of 535.85 g/mol, XLogP of 8.26, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N-didodecylcarbamate;hexa-2,4-diyne-1,6-diol is sourced from PubChem (CID 163902073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).