12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate

C28H48N2O4 — CID 102402143

IUPAC12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate
SMILESCCCCCCCNC(=O)OCCCCC#CC#CCCCCOC(=O)NCCCCCCC
InChIInChI=1S/C28H48N2O4/c1-3-5-7-15-19-23-29-27(31)33-25-21-17-13-11-9-10-12-14-18-22-26-34-28(32)30-24-20-16-8-6-4-2/h3-8,13-26H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyIQMOLSFOLWBFDC-UHFFFAOYSA-N
MW476.70 g/mol
LogP6.73
Rot. Bonds20

About 12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate

12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate (PubChem CID 102402143) has the molecular formula C28H48N2O4 and a molecular weight of 476.70 g/mol. Its IUPAC name is 12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate.

Molecular Properties

Compound Name12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate
PubChem CID102402143
Molecular FormulaC28H48N2O4
Molecular Weight476.70 g/mol
Exact Mass476.36
IUPAC Name12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate
SMILESCCCCCCCNC(=O)OCCCCC#CC#CCCCCOC(=O)NCCCCCCC
InChIInChI=1S/C28H48N2O4/c1-3-5-7-15-19-23-29-27(31)33-25-21-17-13-11-9-10-12-14-18-22-26-34-28(32)30-24-20-16-8-6-4-2/h3-8,13-26H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyIQMOLSFOLWBFDC-UHFFFAOYSA-N
XLogP6.73
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 56.73
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-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate
CID 102402136
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-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate?
The IUPAC name of 12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate (CID 102402143) is 12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate.
What is the SMILES notation for 12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate?
The canonical SMILES for 12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate is CCCCCCCNC(=O)OCCCCC#CC#CCCCCOC(=O)NCCCCCCC.
What is the InChIKey of 12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate?
The InChIKey is IQMOLSFOLWBFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O4/c1-3-5-7-15-19-23-29-27(31)33-25-21-17-13-11-9-10-12-14-18-22-26-34-28(32)30-24-20-16-8-6-4-2/h3-8,13-26H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate?
12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate has a molecular weight of 476.70 g/mol, XLogP of 6.73, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate is sourced from PubChem (CID 102402143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).