2-ethylhexyl N-butylcarbamate

C13H27NO2 — CID 15072171

IUPAC2-ethylhexyl N-butylcarbamate
SMILESCCCCNC(=O)OCC(CC)CCCC
InChIInChI=1S/C13H27NO2/c1-4-7-9-12(6-3)11-16-13(15)14-10-8-5-2/h12H,4-11H2,1-3H3,(H,14,15)
InChIKeyVBLNBASBINMWJE-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.73
Rot. Bonds9

About 2-ethylhexyl N-butylcarbamate

2-ethylhexyl N-butylcarbamate (PubChem CID 15072171) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2-ethylhexyl N-butylcarbamate.

Molecular Properties

Compound Name2-ethylhexyl N-butylcarbamate
PubChem CID15072171
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2-ethylhexyl N-butylcarbamate
SMILESCCCCNC(=O)OCC(CC)CCCC
InChIInChI=1S/C13H27NO2/c1-4-7-9-12(6-3)11-16-13(15)14-10-8-5-2/h12H,4-11H2,1-3H3,(H,14,15)
InChIKeyVBLNBASBINMWJE-UHFFFAOYSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.73
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 2-ethylhexyl N-butylcarbamate?
The IUPAC name of 2-ethylhexyl N-butylcarbamate (CID 15072171) is 2-ethylhexyl N-butylcarbamate.
What is the SMILES notation for 2-ethylhexyl N-butylcarbamate?
The canonical SMILES for 2-ethylhexyl N-butylcarbamate is CCCCNC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl N-butylcarbamate?
The InChIKey is VBLNBASBINMWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-4-7-9-12(6-3)11-16-13(15)14-10-8-5-2/h12H,4-11H2,1-3H3,(H,14,15).
What are the key properties of 2-ethylhexyl N-butylcarbamate?
2-ethylhexyl N-butylcarbamate has a molecular weight of 229.36 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl N-butylcarbamate is sourced from PubChem (CID 15072171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).