benzene-1,3-diol;ethyl N,N-didecylcarbamate

C29H53NO4 — CID 70629401

IUPACbenzene-1,3-diol;ethyl N,N-didecylcarbamate
SMILESCCCCCCCCCCN(CCCCCCCCCC)C(=O)OCC.Oc1cccc(O)c1
InChIInChI=1S/C23H47NO2.C6H6O2/c1-4-7-9-11-13-15-17-19-21-24(23(25)26-6-3)22-20-18-16-14-12-10-8-5-2;7-5-2-1-3-6(8)4-5/h4-22H2,1-3H3;1-4,7-8H
InChIKeyZXEUTMNPAYKQHR-UHFFFAOYSA-N
MW479.75 g/mol
LogP8.82
Rot. Bonds19

About benzene-1,3-diol;ethyl N,N-didecylcarbamate

benzene-1,3-diol;ethyl N,N-didecylcarbamate (PubChem CID 70629401) has the molecular formula C29H53NO4 and a molecular weight of 479.75 g/mol. Its IUPAC name is benzene-1,3-diol;ethyl N,N-didecylcarbamate.

Molecular Properties

Compound Namebenzene-1,3-diol;ethyl N,N-didecylcarbamate
PubChem CID70629401
Molecular FormulaC29H53NO4
Molecular Weight479.75 g/mol
Exact Mass479.40
IUPAC Namebenzene-1,3-diol;ethyl N,N-didecylcarbamate
SMILESCCCCCCCCCCN(CCCCCCCCCC)C(=O)OCC.Oc1cccc(O)c1
InChIInChI=1S/C23H47NO2.C6H6O2/c1-4-7-9-11-13-15-17-19-21-24(23(25)26-6-3)22-20-18-16-14-12-10-8-5-2;7-5-2-1-3-6(8)4-5/h4-22H2,1-3H3;1-4,7-8H
InChIKeyZXEUTMNPAYKQHR-UHFFFAOYSA-N
XLogP8.82
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.75
LogP ≤ 58.82
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

benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate
CID 70629730
benzene-1,3-diol;ethyl N,N-dipropylcarbamate
CID 70629158
ethyl N,N-di(heptadecyl)carbamate
CID 70629745
ethyl N,N-didodecylcarbamate
CID 70629624
ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate
CID 23053337
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
benzene-1,3-diol;ethyl acetate
CID 175540003
propyl N,N-diheptylcarbamate
CID 168918832
N,N-dioctyloctan-1-amine;3-methylphenol
CID 174801839

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;ethyl N,N-didecylcarbamate?
The IUPAC name of benzene-1,3-diol;ethyl N,N-didecylcarbamate (CID 70629401) is benzene-1,3-diol;ethyl N,N-didecylcarbamate.
What is the SMILES notation for benzene-1,3-diol;ethyl N,N-didecylcarbamate?
The canonical SMILES for benzene-1,3-diol;ethyl N,N-didecylcarbamate is CCCCCCCCCCN(CCCCCCCCCC)C(=O)OCC.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;ethyl N,N-didecylcarbamate?
The InChIKey is ZXEUTMNPAYKQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO2.C6H6O2/c1-4-7-9-11-13-15-17-19-21-24(23(25)26-6-3)22-20-18-16-14-12-10-8-5-2;7-5-2-1-3-6(8)4-5/h4-22H2,1-3H3;1-4,7-8H.
What are the key properties of benzene-1,3-diol;ethyl N,N-didecylcarbamate?
benzene-1,3-diol;ethyl N,N-didecylcarbamate has a molecular weight of 479.75 g/mol, XLogP of 8.82, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;ethyl N,N-didecylcarbamate is sourced from PubChem (CID 70629401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).