hexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate

C25H50N2O6 — CID 173264121

IUPAChexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate
SMILESCCCCCCOC(=O)N(CCCCC)C(=O)O.CCCCCCOC(=O)NCCCCC
InChIInChI=1S/C13H25NO4.C12H25NO2/c1-3-5-7-9-11-18-13(17)14(12(15)16)10-8-6-4-2;1-3-5-7-9-11-15-12(14)13-10-8-6-4-2/h3-11H2,1-2H3,(H,15,16);3-11H2,1-2H3,(H,13,14)
InChIKeyCJEAGDUROAWZHO-UHFFFAOYSA-N
MW474.68 g/mol
LogP7.36
Rot. Bonds18

About hexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate

hexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate (PubChem CID 173264121) has the molecular formula C25H50N2O6 and a molecular weight of 474.68 g/mol. Its IUPAC name is hexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate.

Molecular Properties

Compound Namehexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate
PubChem CID173264121
Molecular FormulaC25H50N2O6
Molecular Weight474.68 g/mol
Exact Mass474.37
IUPAC Namehexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate
SMILESCCCCCCOC(=O)N(CCCCC)C(=O)O.CCCCCCOC(=O)NCCCCC
InChIInChI=1S/C13H25NO4.C12H25NO2/c1-3-5-7-9-11-18-13(17)14(12(15)16)10-8-6-4-2;1-3-5-7-9-11-15-12(14)13-10-8-6-4-2/h3-11H2,1-2H3,(H,15,16);3-11H2,1-2H3,(H,13,14)
InChIKeyCJEAGDUROAWZHO-UHFFFAOYSA-N
XLogP7.36
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decoxycarbonyl(pentyl)carbamic acid;decyl N-pentylcarbamate
CID 173281202
nonoxycarbonyl(pentyl)carbamic acid
CID 54125876
4-[6-[bis(heptylcarbamoyl)amino]hexylcarbamoyloxy]butyl N-[6-[bis(heptylcarbamoyl)amino]hexyl]carbamate
CID 20789752
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
azane;octyl N-octylcarbamate
CID 175531380
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
octadecyl N-propylcarbamate
CID 175015942
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate
CID 102402143

Frequently Asked Questions

What is the IUPAC name of hexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate?
The IUPAC name of hexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate (CID 173264121) is hexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate.
What is the SMILES notation for hexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate?
The canonical SMILES for hexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate is CCCCCCOC(=O)N(CCCCC)C(=O)O.CCCCCCOC(=O)NCCCCC.
What is the InChIKey of hexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate?
The InChIKey is CJEAGDUROAWZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4.C12H25NO2/c1-3-5-7-9-11-18-13(17)14(12(15)16)10-8-6-4-2;1-3-5-7-9-11-15-12(14)13-10-8-6-4-2/h3-11H2,1-2H3,(H,15,16);3-11H2,1-2H3,(H,13,14).
What are the key properties of hexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate?
hexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate has a molecular weight of 474.68 g/mol, XLogP of 7.36, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexoxycarbonyl(pentyl)carbamic acid;hexyl N-pentylcarbamate is sourced from PubChem (CID 173264121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).