ethyl N,N-bis(octadec-9-enyl)carbamate

C39H75NO2 — CID 57048843

IUPACethyl N,N-bis(octadec-9-enyl)carbamate
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)OCC
InChIInChI=1S/C39H75NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39(41)42-6-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22H,4-18,23-38H2,1-3H3
InChIKeyWERHWHVJOPYPDX-UHFFFAOYSA-N
MW590.03 g/mol
LogP13.52
Rot. Bonds33

About ethyl N,N-bis(octadec-9-enyl)carbamate

ethyl N,N-bis(octadec-9-enyl)carbamate (PubChem CID 57048843) has the molecular formula C39H75NO2 and a molecular weight of 590.03 g/mol. Its IUPAC name is ethyl N,N-bis(octadec-9-enyl)carbamate.

Molecular Properties

Compound Nameethyl N,N-bis(octadec-9-enyl)carbamate
PubChem CID57048843
Molecular FormulaC39H75NO2
Molecular Weight590.03 g/mol
Exact Mass589.58
IUPAC Nameethyl N,N-bis(octadec-9-enyl)carbamate
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)OCC
InChIInChI=1S/C39H75NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39(41)42-6-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22H,4-18,23-38H2,1-3H3
InChIKeyWERHWHVJOPYPDX-UHFFFAOYSA-N
XLogP13.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.03
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-octadec-9-enyl] N-(2,2-difluoroethyl)-N-dodecylcarbamate
CID 44265623
[(Z)-octadec-9-enyl] N-dodecyl-N-(2,2,2-trifluoroethyl)carbamate
CID 44265663
methyl N-but-3-enyl-N-dodecylcarbamate
CID 134924040
3-Tetradec-9-enyl-1,3-oxazolidin-2-one
CID 53673026
3-Tetradec-9-enyl-1,3-oxazepan-2-one
CID 53814439
N,N-bis(octadec-9-enyl)formamide
CID 53941553
Ethoxycarbonyl-hexadecyl-octadec-9-enyl-octadecylazanium
CID 54043836
N-octadec-9-enyl-N-tridecylformamide
CID 54293701
Ethoxycarbonyl-octadec-9-enyl-dioctadecylazanium
CID 54343130
3-Tetradec-9-enyl-1,3-oxazinan-2-one
CID 54351198
4-(dimethylamino)butyl N-(8-decyloctadec-7-enyl)-N-methylcarbamate
CID 54673034
3-[(Z)-tetradec-9-enyl]-1,3-oxazinan-2-one
CID 70288951

Frequently Asked Questions

What is the IUPAC name of ethyl N,N-bis(octadec-9-enyl)carbamate?
The IUPAC name of ethyl N,N-bis(octadec-9-enyl)carbamate (CID 57048843) is ethyl N,N-bis(octadec-9-enyl)carbamate.
What is the SMILES notation for ethyl N,N-bis(octadec-9-enyl)carbamate?
The canonical SMILES for ethyl N,N-bis(octadec-9-enyl)carbamate is CCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)OCC.
What is the InChIKey of ethyl N,N-bis(octadec-9-enyl)carbamate?
The InChIKey is WERHWHVJOPYPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H75NO2/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(39(41)42-6-3)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22H,4-18,23-38H2,1-3H3.
What are the key properties of ethyl N,N-bis(octadec-9-enyl)carbamate?
ethyl N,N-bis(octadec-9-enyl)carbamate has a molecular weight of 590.03 g/mol, XLogP of 13.52, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N-bis(octadec-9-enyl)carbamate is sourced from PubChem (CID 57048843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).