12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate

C26H44N2O4 — CID 102402136

IUPAC12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OCCCCC#CC#CCCCCOC(=O)NCCCCCC
InChIInChI=1S/C26H44N2O4/c1-3-5-7-17-21-27-25(29)31-23-19-15-13-11-9-10-12-14-16-20-24-32-26(30)28-22-18-8-6-4-2/h3-8,13-24H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyULPUMYOAOQUGDP-UHFFFAOYSA-N
MW448.65 g/mol
LogP5.95
Rot. Bonds18

About 12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate

12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate (PubChem CID 102402136) has the molecular formula C26H44N2O4 and a molecular weight of 448.65 g/mol. Its IUPAC name is 12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate.

Molecular Properties

Compound Name12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate
PubChem CID102402136
Molecular FormulaC26H44N2O4
Molecular Weight448.65 g/mol
Exact Mass448.33
IUPAC Name12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OCCCCC#CC#CCCCCOC(=O)NCCCCCC
InChIInChI=1S/C26H44N2O4/c1-3-5-7-17-21-27-25(29)31-23-19-15-13-11-9-10-12-14-16-20-24-32-26(30)28-22-18-8-6-4-2/h3-8,13-24H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyULPUMYOAOQUGDP-UHFFFAOYSA-N
XLogP5.95
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 55.95
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

12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate
CID 102402143
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
azane;octyl N-octylcarbamate
CID 175531380
octadecyl N-[2-[6-[2-(octadecoxycarbonylamino)ethoxy]hexa-2,4-diynoxy]ethyl]carbamate
CID 19876707
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
octadecyl N-propylcarbamate
CID 175015942
2-hydroxyethyl N-heptylcarbamate
CID 124705283
N,N'-di(tetradecyl)docosa-10,12-diynediamide
CID 146309118
dodecyl N-(4-ethenoxybutyl)carbamate
CID 54048350

Frequently Asked Questions

What is the IUPAC name of 12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate?
The IUPAC name of 12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate (CID 102402136) is 12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate.
What is the SMILES notation for 12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate?
The canonical SMILES for 12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate is CCCCCCNC(=O)OCCCCC#CC#CCCCCOC(=O)NCCCCCC.
What is the InChIKey of 12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate?
The InChIKey is ULPUMYOAOQUGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O4/c1-3-5-7-17-21-27-25(29)31-23-19-15-13-11-9-10-12-14-16-20-24-32-26(30)28-22-18-8-6-4-2/h3-8,13-24H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate?
12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate has a molecular weight of 448.65 g/mol, XLogP of 5.95, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate is sourced from PubChem (CID 102402136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).