ethanol;1-iodoprop-2-ynyl hydrogen carbonate

C6H9IO4 — CID 87902941

IUPACethanol;1-iodoprop-2-ynyl hydrogen carbonate
SMILESC#CC(I)OC(=O)O.CCO
InChIInChI=1S/C4H3IO3.C2H6O/c1-2-3(5)8-4(6)7;1-2-3/h1,3H,(H,6,7);3H,2H2,1H3
InChIKeyOJZAWCJJILCGHZ-UHFFFAOYSA-N
MW272.04 g/mol
LogP1.07
Rot. Bonds1

About ethanol;1-iodoprop-2-ynyl hydrogen carbonate

ethanol;1-iodoprop-2-ynyl hydrogen carbonate (PubChem CID 87902941) has the molecular formula C6H9IO4 and a molecular weight of 272.04 g/mol. Its IUPAC name is ethanol;1-iodoprop-2-ynyl hydrogen carbonate.

Molecular Properties

Compound Nameethanol;1-iodoprop-2-ynyl hydrogen carbonate
PubChem CID87902941
Molecular FormulaC6H9IO4
Molecular Weight272.04 g/mol
Exact Mass271.95
IUPAC Nameethanol;1-iodoprop-2-ynyl hydrogen carbonate
SMILESC#CC(I)OC(=O)O.CCO
InChIInChI=1S/C4H3IO3.C2H6O/c1-2-3(5)8-4(6)7;1-2-3/h1,3H,(H,6,7);3H,2H2,1H3
InChIKeyOJZAWCJJILCGHZ-UHFFFAOYSA-N
XLogP1.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.04
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pent-1-yn-3-yl hydrogen carbonate
CID 89437565
3-(1-iodoprop-2-ynoxycarbonyl)but-3-enoic acid
CID 19981438
1-iodoprop-2-ynyl N-(2-hydroxyethyl)-N-phenylcarbamate
CID 57105822
1-iodoprop-2-ynyl (2S)-2-(butoxycarbonylamino)propanoate
CID 88524259
bis(1-iodoprop-2-ynyl) 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 57085616
6-chlorohex-1-yn-3-yl hydrogen carbonate
CID 150923892
diiodomethyl hydrogen carbonate
CID 20518341
carboxy hydrogen carbonate;ethanol
CID 175149724
acetylene;butan-2-yl hydrogen carbonate
CID 87851558
ethanol;oxalic acid
CID 172820699
azane;carbonic acid;ethanol
CID 173096974
4-carboxyoxypentan-2-yl hydrogen carbonate
CID 87735224

Frequently Asked Questions

What is the IUPAC name of ethanol;1-iodoprop-2-ynyl hydrogen carbonate?
The IUPAC name of ethanol;1-iodoprop-2-ynyl hydrogen carbonate (CID 87902941) is ethanol;1-iodoprop-2-ynyl hydrogen carbonate.
What is the SMILES notation for ethanol;1-iodoprop-2-ynyl hydrogen carbonate?
The canonical SMILES for ethanol;1-iodoprop-2-ynyl hydrogen carbonate is C#CC(I)OC(=O)O.CCO.
What is the InChIKey of ethanol;1-iodoprop-2-ynyl hydrogen carbonate?
The InChIKey is OJZAWCJJILCGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3IO3.C2H6O/c1-2-3(5)8-4(6)7;1-2-3/h1,3H,(H,6,7);3H,2H2,1H3.
What are the key properties of ethanol;1-iodoprop-2-ynyl hydrogen carbonate?
ethanol;1-iodoprop-2-ynyl hydrogen carbonate has a molecular weight of 272.04 g/mol, XLogP of 1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1-iodoprop-2-ynyl hydrogen carbonate is sourced from PubChem (CID 87902941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).