4-chlorobut-2-ynyl N-hexylcarbamate

C11H18ClNO2 — CID 121221750

IUPAC4-chlorobut-2-ynyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OCC#CCCl
InChIInChI=1S/C11H18ClNO2/c1-2-3-4-6-9-13-11(14)15-10-7-5-8-12/h2-4,6,8-10H2,1H3,(H,13,14)
InChIKeyJGLLXQJMDGVMGZ-UHFFFAOYSA-N
MW231.72 g/mol
LogP2.54
Rot. Bonds6

About 4-chlorobut-2-ynyl N-hexylcarbamate

4-chlorobut-2-ynyl N-hexylcarbamate (PubChem CID 121221750) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is 4-chlorobut-2-ynyl N-hexylcarbamate.

Molecular Properties

Compound Name4-chlorobut-2-ynyl N-hexylcarbamate
PubChem CID121221750
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name4-chlorobut-2-ynyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OCC#CCCl
InChIInChI=1S/C11H18ClNO2/c1-2-3-4-6-9-13-11(14)15-10-7-5-8-12/h2-4,6,8-10H2,1H3,(H,13,14)
InChIKeyJGLLXQJMDGVMGZ-UHFFFAOYSA-N
XLogP2.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl N-decylcarbamate
CID 177224854
undecyl N-octylcarbamate
CID 168918698
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
azane;octyl N-octylcarbamate
CID 175531380
methyl N-nonylcarbamate
CID 5102101
2-hydroxyethyl N-heptylcarbamate
CID 124705283
12-(heptylcarbamoyloxy)dodeca-5,7-diynyl N-heptylcarbamate
CID 102402143
12-(hexylcarbamoyloxy)dodeca-5,7-diynyl N-hexylcarbamate
CID 102402136
ethyl N-pentylcarbamate;molecular hydrogen
CID 144707545

Frequently Asked Questions

What is the IUPAC name of 4-chlorobut-2-ynyl N-hexylcarbamate?
The IUPAC name of 4-chlorobut-2-ynyl N-hexylcarbamate (CID 121221750) is 4-chlorobut-2-ynyl N-hexylcarbamate.
What is the SMILES notation for 4-chlorobut-2-ynyl N-hexylcarbamate?
The canonical SMILES for 4-chlorobut-2-ynyl N-hexylcarbamate is CCCCCCNC(=O)OCC#CCCl.
What is the InChIKey of 4-chlorobut-2-ynyl N-hexylcarbamate?
The InChIKey is JGLLXQJMDGVMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO2/c1-2-3-4-6-9-13-11(14)15-10-7-5-8-12/h2-4,6,8-10H2,1H3,(H,13,14).
What are the key properties of 4-chlorobut-2-ynyl N-hexylcarbamate?
4-chlorobut-2-ynyl N-hexylcarbamate has a molecular weight of 231.72 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobut-2-ynyl N-hexylcarbamate is sourced from PubChem (CID 121221750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).