benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate

C35H65NO4 — CID 70629730

IUPACbenzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=O)OCC.Oc1cccc(O)c1
InChIInChI=1S/C29H59NO2.C6H6O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-30(29(31)32-6-3)28-26-24-22-20-18-16-14-12-10-8-5-2;7-5-2-1-3-6(8)4-5/h4-28H2,1-3H3;1-4,7-8H
InChIKeyXIEJMOGMRABTPV-UHFFFAOYSA-N
MW563.91 g/mol
LogP11.16
Rot. Bonds25

About benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate

benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate (PubChem CID 70629730) has the molecular formula C35H65NO4 and a molecular weight of 563.91 g/mol. Its IUPAC name is benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate.

Molecular Properties

Compound Namebenzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate
PubChem CID70629730
Molecular FormulaC35H65NO4
Molecular Weight563.91 g/mol
Exact Mass563.49
IUPAC Namebenzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=O)OCC.Oc1cccc(O)c1
InChIInChI=1S/C29H59NO2.C6H6O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-30(29(31)32-6-3)28-26-24-22-20-18-16-14-12-10-8-5-2;7-5-2-1-3-6(8)4-5/h4-28H2,1-3H3;1-4,7-8H
InChIKeyXIEJMOGMRABTPV-UHFFFAOYSA-N
XLogP11.16
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.91
LogP ≤ 511.16
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-didecylcarbamate
CID 70629401
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-di(tridecyl)carbamate?
The IUPAC name of benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate (CID 70629730) is benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate.
What is the SMILES notation for benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate?
The canonical SMILES for benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate is CCCCCCCCCCCCCN(CCCCCCCCCCCCC)C(=O)OCC.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate?
The InChIKey is XIEJMOGMRABTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59NO2.C6H6O2/c1-4-7-9-11-13-15-17-19-21-23-25-27-30(29(31)32-6-3)28-26-24-22-20-18-16-14-12-10-8-5-2;7-5-2-1-3-6(8)4-5/h4-28H2,1-3H3;1-4,7-8H.
What are the key properties of benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate?
benzene-1,3-diol;ethyl N,N-di(tridecyl)carbamate has a molecular weight of 563.91 g/mol, XLogP of 11.16, 25 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-di(tridecyl)carbamate is sourced from PubChem (CID 70629730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).