butan-2-yl N-hexylcarbamate

C11H23NO2 — CID 19606671

IUPACbutan-2-yl N-hexylcarbamate
SMILESCCCCCCNC(=O)OC(C)CC
InChIInChI=1S/C11H23NO2/c1-4-6-7-8-9-12-11(13)14-10(3)5-2/h10H,4-9H2,1-3H3,(H,12,13)
InChIKeyKZWCHAPGBNTSSC-UHFFFAOYSA-N
MW201.31 g/mol
LogP3.09
Rot. Bonds7

About butan-2-yl N-hexylcarbamate

butan-2-yl N-hexylcarbamate (PubChem CID 19606671) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is butan-2-yl N-hexylcarbamate.

Molecular Properties

Compound Namebutan-2-yl N-hexylcarbamate
PubChem CID19606671
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Namebutan-2-yl N-hexylcarbamate
SMILESCCCCCCNC(=O)OC(C)CC
InChIInChI=1S/C11H23NO2/c1-4-6-7-8-9-12-11(13)14-10(3)5-2/h10H,4-9H2,1-3H3,(H,12,13)
InChIKeyKZWCHAPGBNTSSC-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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 butan-2-yl N-hexylcarbamate?
The IUPAC name of butan-2-yl N-hexylcarbamate (CID 19606671) is butan-2-yl N-hexylcarbamate.
What is the SMILES notation for butan-2-yl N-hexylcarbamate?
The canonical SMILES for butan-2-yl N-hexylcarbamate is CCCCCCNC(=O)OC(C)CC.
What is the InChIKey of butan-2-yl N-hexylcarbamate?
The InChIKey is KZWCHAPGBNTSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2/c1-4-6-7-8-9-12-11(13)14-10(3)5-2/h10H,4-9H2,1-3H3,(H,12,13).
What are the key properties of butan-2-yl N-hexylcarbamate?
butan-2-yl N-hexylcarbamate has a molecular weight of 201.31 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-hexylcarbamate is sourced from PubChem (CID 19606671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).