octadec-9-enyl N-butylcarbamate

C23H45NO2 — CID 91581457

IUPACoctadec-9-enyl N-butylcarbamate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)NCCCC
InChIInChI=1S/C23H45NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-23(25)24-21-6-4-2/h12-13H,3-11,14-22H2,1-2H3,(H,24,25)
InChIKeyNYKXWKCVUIFVGO-UHFFFAOYSA-N
MW367.62 g/mol
LogP7.55
Rot. Bonds19

About octadec-9-enyl N-butylcarbamate

octadec-9-enyl N-butylcarbamate (PubChem CID 91581457) has the molecular formula C23H45NO2 and a molecular weight of 367.62 g/mol. Its IUPAC name is octadec-9-enyl N-butylcarbamate.

Molecular Properties

Compound Nameoctadec-9-enyl N-butylcarbamate
PubChem CID91581457
Molecular FormulaC23H45NO2
Molecular Weight367.62 g/mol
Exact Mass367.35
IUPAC Nameoctadec-9-enyl N-butylcarbamate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)NCCCC
InChIInChI=1S/C23H45NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-23(25)24-21-6-4-2/h12-13H,3-11,14-22H2,1-2H3,(H,24,25)
InChIKeyNYKXWKCVUIFVGO-UHFFFAOYSA-N
XLogP7.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.62
LogP ≤ 57.55
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

4-[[(9Z,12Z)-octadeca-9,12-dienoxy]carbonylamino]butanoic acid
CID 46912769
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
azane;octyl N-octylcarbamate
CID 175531380
octadec-9-enyl N-methylcarbamate
CID 123820501
octadecyl N-propylcarbamate
CID 175015942
(2-amino-2-oxoethyl) N-[(Z)-hexadec-9-enyl]carbamate
CID 140526271
12-sulfanyldodecyl N-butylcarbamate
CID 102593789
methyl 5-[[(3Z,5E)-dodeca-3,5-dienyl]carbamoyloxy]pentanoate
CID 142063474
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
propyl N-octylcarbamate
CID 18951449

Frequently Asked Questions

What is the IUPAC name of octadec-9-enyl N-butylcarbamate?
The IUPAC name of octadec-9-enyl N-butylcarbamate (CID 91581457) is octadec-9-enyl N-butylcarbamate.
What is the SMILES notation for octadec-9-enyl N-butylcarbamate?
The canonical SMILES for octadec-9-enyl N-butylcarbamate is CCCCCCCCC=CCCCCCCCCOC(=O)NCCCC.
What is the InChIKey of octadec-9-enyl N-butylcarbamate?
The InChIKey is NYKXWKCVUIFVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-23(25)24-21-6-4-2/h12-13H,3-11,14-22H2,1-2H3,(H,24,25).
What are the key properties of octadec-9-enyl N-butylcarbamate?
octadec-9-enyl N-butylcarbamate has a molecular weight of 367.62 g/mol, XLogP of 7.55, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enyl N-butylcarbamate is sourced from PubChem (CID 91581457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).