prop-1-ynyl N-butylcarbamate

C8H13NO2 — CID 22253646

IUPACprop-1-ynyl N-butylcarbamate
SMILESCC#COC(=O)NCCCC
InChIInChI=1S/C8H13NO2/c1-3-5-6-9-8(10)11-7-4-2/h3,5-6H2,1-2H3,(H,9,10)
InChIKeyNLGPPMLLUZWGGS-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.49
Rot. Bonds3

About prop-1-ynyl N-butylcarbamate

prop-1-ynyl N-butylcarbamate (PubChem CID 22253646) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is prop-1-ynyl N-butylcarbamate.

Molecular Properties

Compound Nameprop-1-ynyl N-butylcarbamate
PubChem CID22253646
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Nameprop-1-ynyl N-butylcarbamate
SMILESCC#COC(=O)NCCCC
InChIInChI=1S/C8H13NO2/c1-3-5-6-9-8(10)11-7-4-2/h3,5-6H2,1-2H3,(H,9,10)
InChIKeyNLGPPMLLUZWGGS-UHFFFAOYSA-N
XLogP1.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-1-ene;prop-1-ynyl N-butylcarbamate
CID 159252894
3-iodoprop-1-ynyl N-hexylcarbamate
CID 142657614
phosphono N-butylcarbamate
CID 154142807
ethynyl N-dodecylcarbamate
CID 163284724
phosphanyl N-butylcarbamate
CID 89204581
aminomethyl N-butylcarbamate
CID 139491046
tert-butyl N-butylcarbamate;methane
CID 153346289
(4-aminophenyl) N-butylcarbamate
CID 126552960
methyl N-nonylcarbamate
CID 5102101
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
nonylcarbamoperoxoic acid
CID 140999734
amino N-pentylcarbamate
CID 87397923

Frequently Asked Questions

What is the IUPAC name of prop-1-ynyl N-butylcarbamate?
The IUPAC name of prop-1-ynyl N-butylcarbamate (CID 22253646) is prop-1-ynyl N-butylcarbamate.
What is the SMILES notation for prop-1-ynyl N-butylcarbamate?
The canonical SMILES for prop-1-ynyl N-butylcarbamate is CC#COC(=O)NCCCC.
What is the InChIKey of prop-1-ynyl N-butylcarbamate?
The InChIKey is NLGPPMLLUZWGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-5-6-9-8(10)11-7-4-2/h3,5-6H2,1-2H3,(H,9,10).
What are the key properties of prop-1-ynyl N-butylcarbamate?
prop-1-ynyl N-butylcarbamate has a molecular weight of 155.20 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ynyl N-butylcarbamate is sourced from PubChem (CID 22253646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).