hexyl N-butylcarbamate

C11H23NO2 — CID 3013973

IUPAChexyl N-butylcarbamate
SMILESCCCCCCOC(=O)NCCCC
InChIInChI=1S/C11H23NO2/c1-3-5-7-8-10-14-11(13)12-9-6-4-2/h3-10H2,1-2H3,(H,12,13)
InChIKeyMUQXLUFNPKWCKG-UHFFFAOYSA-N
MW201.31 g/mol
LogP3.09
Rot. Bonds8

About hexyl N-butylcarbamate

hexyl N-butylcarbamate (PubChem CID 3013973) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is hexyl N-butylcarbamate.

Molecular Properties

Compound Namehexyl N-butylcarbamate
PubChem CID3013973
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Namehexyl N-butylcarbamate
SMILESCCCCCCOC(=O)NCCCC
InChIInChI=1S/C11H23NO2/c1-3-5-7-8-10-14-11(13)12-9-6-4-2/h3-10H2,1-2H3,(H,12,13)
InChIKeyMUQXLUFNPKWCKG-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.09
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 hexyl N-butylcarbamate?
The IUPAC name of hexyl N-butylcarbamate (CID 3013973) is hexyl N-butylcarbamate.
What is the SMILES notation for hexyl N-butylcarbamate?
The canonical SMILES for hexyl N-butylcarbamate is CCCCCCOC(=O)NCCCC.
What is the InChIKey of hexyl N-butylcarbamate?
The InChIKey is MUQXLUFNPKWCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2/c1-3-5-7-8-10-14-11(13)12-9-6-4-2/h3-10H2,1-2H3,(H,12,13).
What are the key properties of hexyl N-butylcarbamate?
hexyl N-butylcarbamate has a molecular weight of 201.31 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-butylcarbamate is sourced from PubChem (CID 3013973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).