methyl N-octylcarbamate

C10H21NO2 — CID 3561629

IUPACmethyl N-octylcarbamate
SMILESCCCCCCCCNC(=O)OC
InChIInChI=1S/C10H21NO2/c1-3-4-5-6-7-8-9-11-10(12)13-2/h3-9H2,1-2H3,(H,11,12)
InChIKeyQXOUFQKDZIMOMU-UHFFFAOYSA-N
MW187.28 g/mol
LogP2.70
Rot. Bonds7

About methyl N-octylcarbamate

methyl N-octylcarbamate (PubChem CID 3561629) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is methyl N-octylcarbamate.

Molecular Properties

Compound Namemethyl N-octylcarbamate
PubChem CID3561629
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Namemethyl N-octylcarbamate
SMILESCCCCCCCCNC(=O)OC
InChIInChI=1S/C10H21NO2/c1-3-4-5-6-7-8-9-11-10(12)13-2/h3-9H2,1-2H3,(H,11,12)
InChIKeyQXOUFQKDZIMOMU-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-octylcarbamate?
The IUPAC name of methyl N-octylcarbamate (CID 3561629) is methyl N-octylcarbamate.
What is the SMILES notation for methyl N-octylcarbamate?
The canonical SMILES for methyl N-octylcarbamate is CCCCCCCCNC(=O)OC.
What is the InChIKey of methyl N-octylcarbamate?
The InChIKey is QXOUFQKDZIMOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-3-4-5-6-7-8-9-11-10(12)13-2/h3-9H2,1-2H3,(H,11,12).
What are the key properties of methyl N-octylcarbamate?
methyl N-octylcarbamate has a molecular weight of 187.28 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-octylcarbamate is sourced from PubChem (CID 3561629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).