octadec-9-enyl N-methylcarbamate

C20H39NO2 — CID 123820501

IUPACoctadec-9-enyl N-methylcarbamate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)NC
InChIInChI=1S/C20H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20(22)21-2/h10-11H,3-9,12-19H2,1-2H3,(H,21,22)
InChIKeyNKXSMHKCHFODTA-UHFFFAOYSA-N
MW325.54 g/mol
LogP6.38
Rot. Bonds16

About octadec-9-enyl N-methylcarbamate

octadec-9-enyl N-methylcarbamate (PubChem CID 123820501) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is octadec-9-enyl N-methylcarbamate.

Molecular Properties

Compound Nameoctadec-9-enyl N-methylcarbamate
PubChem CID123820501
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Nameoctadec-9-enyl N-methylcarbamate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)NC
InChIInChI=1S/C20H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20(22)21-2/h10-11H,3-9,12-19H2,1-2H3,(H,21,22)
InChIKeyNKXSMHKCHFODTA-UHFFFAOYSA-N
XLogP6.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 56.38
H-Bond Donors ≤ 51
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

octadec-9-enyl N-butylcarbamate
CID 91581457
bis[(E)-octadec-9-enyl] carbonate
CID 22342299
[(Z)-octadec-9-enyl] 2-(methylamino)acetate
CID 6436362
5-(methylcarbamoyloxy)pentyl N-methylcarbamate
CID 59800394
octadec-8-enyl acetate
CID 538134
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
hexadec-8-enyl acetate
CID 538136
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
[(E)-hexadec-5-enyl] propanoate
CID 23434883

Frequently Asked Questions

What is the IUPAC name of octadec-9-enyl N-methylcarbamate?
The IUPAC name of octadec-9-enyl N-methylcarbamate (CID 123820501) is octadec-9-enyl N-methylcarbamate.
What is the SMILES notation for octadec-9-enyl N-methylcarbamate?
The canonical SMILES for octadec-9-enyl N-methylcarbamate is CCCCCCCCC=CCCCCCCCCOC(=O)NC.
What is the InChIKey of octadec-9-enyl N-methylcarbamate?
The InChIKey is NKXSMHKCHFODTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20(22)21-2/h10-11H,3-9,12-19H2,1-2H3,(H,21,22).
What are the key properties of octadec-9-enyl N-methylcarbamate?
octadec-9-enyl N-methylcarbamate has a molecular weight of 325.54 g/mol, XLogP of 6.38, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enyl N-methylcarbamate is sourced from PubChem (CID 123820501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).