ethynyl N-dodecylcarbamate

C15H27NO2 — CID 163284724

IUPACethynyl N-dodecylcarbamate
SMILESC#COC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C15H27NO2/c1-3-5-6-7-8-9-10-11-12-13-14-16-15(17)18-4-2/h2H,3,5-14H2,1H3,(H,16,17)
InChIKeyGWZUFZHWVIAFPB-UHFFFAOYSA-N
MW253.39 g/mol
LogP4.22
Rot. Bonds11

About ethynyl N-dodecylcarbamate

ethynyl N-dodecylcarbamate (PubChem CID 163284724) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is ethynyl N-dodecylcarbamate.

Molecular Properties

Compound Nameethynyl N-dodecylcarbamate
PubChem CID163284724
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Nameethynyl N-dodecylcarbamate
SMILESC#COC(=O)NCCCCCCCCCCCC
InChIInChI=1S/C15H27NO2/c1-3-5-6-7-8-9-10-11-12-13-14-16-15(17)18-4-2/h2H,3,5-14H2,1H3,(H,16,17)
InChIKeyGWZUFZHWVIAFPB-UHFFFAOYSA-N
XLogP4.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.22
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

methyl N-nonylcarbamate
CID 5102101
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
nonylcarbamoperoxoic acid
CID 140999734
3-iodoprop-1-ynyl N-hexylcarbamate
CID 142657614
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
amino N-pentylcarbamate
CID 87397923
chloromethyl N-decylcarbamate
CID 177224854
prop-1-ynyl N-butylcarbamate
CID 22253646
tert-butyl N-nonylcarbamate;ethane
CID 168941348

Frequently Asked Questions

What is the IUPAC name of ethynyl N-dodecylcarbamate?
The IUPAC name of ethynyl N-dodecylcarbamate (CID 163284724) is ethynyl N-dodecylcarbamate.
What is the SMILES notation for ethynyl N-dodecylcarbamate?
The canonical SMILES for ethynyl N-dodecylcarbamate is C#COC(=O)NCCCCCCCCCCCC.
What is the InChIKey of ethynyl N-dodecylcarbamate?
The InChIKey is GWZUFZHWVIAFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-3-5-6-7-8-9-10-11-12-13-14-16-15(17)18-4-2/h2H,3,5-14H2,1H3,(H,16,17).
What are the key properties of ethynyl N-dodecylcarbamate?
ethynyl N-dodecylcarbamate has a molecular weight of 253.39 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl N-dodecylcarbamate is sourced from PubChem (CID 163284724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).