nonadecan-10-yl N-nonadecan-10-ylperoxycarbamate

C39H79NO4 — CID 121360180

IUPACnonadecan-10-yl N-nonadecan-10-ylperoxycarbamate
SMILESCCCCCCCCCC(CCCCCCCCC)OONC(=O)OC(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C39H79NO4/c1-5-9-13-17-21-25-29-33-37(34-30-26-22-18-14-10-6-2)42-39(41)40-44-43-38(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h37-38H,5-36H2,1-4H3,(H,40,41)
InChIKeyDRYPUEOIESBCJE-UHFFFAOYSA-N
MW626.06 g/mol
LogP13.88
Rot. Bonds36

About nonadecan-10-yl N-nonadecan-10-ylperoxycarbamate

nonadecan-10-yl N-nonadecan-10-ylperoxycarbamate (PubChem CID 121360180) has the molecular formula C39H79NO4 and a molecular weight of 626.06 g/mol. Its IUPAC name is nonadecan-10-yl N-nonadecan-10-ylperoxycarbamate.

Molecular Properties

Compound Namenonadecan-10-yl N-nonadecan-10-ylperoxycarbamate
PubChem CID121360180
Molecular FormulaC39H79NO4
Molecular Weight626.06 g/mol
Exact Mass625.60
IUPAC Namenonadecan-10-yl N-nonadecan-10-ylperoxycarbamate
SMILESCCCCCCCCCC(CCCCCCCCC)OONC(=O)OC(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C39H79NO4/c1-5-9-13-17-21-25-29-33-37(34-30-26-22-18-14-10-6-2)42-39(41)40-44-43-38(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h37-38H,5-36H2,1-4H3,(H,40,41)
InChIKeyDRYPUEOIESBCJE-UHFFFAOYSA-N
XLogP13.88
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.06
LogP ≤ 513.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

pentadecan-6-yl N-propan-2-ylcarbamate
CID 87949902
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
pentadecan-8-yl (2R)-2-aminopropanoate
CID 174065713
icosan-9-yl 2-aminopropanoate
CID 18625140
octadecan-7-yl propanoate
CID 87732278
tetradecan-6-yl propanoate
CID 15483723
undecan-6-yl 2-(methylamino)acetate
CID 135139014
icosan-10-yl decanoate
CID 152733830

Frequently Asked Questions

What is the IUPAC name of nonadecan-10-yl N-nonadecan-10-ylperoxycarbamate?
The IUPAC name of nonadecan-10-yl N-nonadecan-10-ylperoxycarbamate (CID 121360180) is nonadecan-10-yl N-nonadecan-10-ylperoxycarbamate.
What is the SMILES notation for nonadecan-10-yl N-nonadecan-10-ylperoxycarbamate?
The canonical SMILES for nonadecan-10-yl N-nonadecan-10-ylperoxycarbamate is CCCCCCCCCC(CCCCCCCCC)OONC(=O)OC(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of nonadecan-10-yl N-nonadecan-10-ylperoxycarbamate?
The InChIKey is DRYPUEOIESBCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H79NO4/c1-5-9-13-17-21-25-29-33-37(34-30-26-22-18-14-10-6-2)42-39(41)40-44-43-38(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h37-38H,5-36H2,1-4H3,(H,40,41).
What are the key properties of nonadecan-10-yl N-nonadecan-10-ylperoxycarbamate?
nonadecan-10-yl N-nonadecan-10-ylperoxycarbamate has a molecular weight of 626.06 g/mol, XLogP of 13.88, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecan-10-yl N-nonadecan-10-ylperoxycarbamate is sourced from PubChem (CID 121360180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).