ethynoxy hydrogen carbonate;prop-1-ene

C6H8O4 — CID 139342977

IUPACethynoxy hydrogen carbonate;prop-1-ene
SMILESC#COOC(=O)O.C=CC
InChIInChI=1S/C3H2O4.C3H6/c1-2-6-7-3(4)5;1-3-2/h1H,(H,4,5);3H,1H2,2H3
InChIKeyXGXLEUQKSIRAIM-UHFFFAOYSA-N
MW144.13 g/mol
LogP1.40
Rot. Bonds1

About ethynoxy hydrogen carbonate;prop-1-ene

ethynoxy hydrogen carbonate;prop-1-ene (PubChem CID 139342977) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is ethynoxy hydrogen carbonate;prop-1-ene.

Molecular Properties

Compound Nameethynoxy hydrogen carbonate;prop-1-ene
PubChem CID139342977
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Nameethynoxy hydrogen carbonate;prop-1-ene
SMILESC#COOC(=O)O.C=CC
InChIInChI=1S/C3H2O4.C3H6/c1-2-6-7-3(4)5;1-3-2/h1H,(H,4,5);3H,1H2,2H3
InChIKeyXGXLEUQKSIRAIM-UHFFFAOYSA-N
XLogP1.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

carbonoperoxoic acid;prop-1-ene
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CID 118039781
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carbonic acid;prop-1-ene;3-prop-2-enoxyprop-1-ene
CID 87667724
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Frequently Asked Questions

What is the IUPAC name of ethynoxy hydrogen carbonate;prop-1-ene?
The IUPAC name of ethynoxy hydrogen carbonate;prop-1-ene (CID 139342977) is ethynoxy hydrogen carbonate;prop-1-ene.
What is the SMILES notation for ethynoxy hydrogen carbonate;prop-1-ene?
The canonical SMILES for ethynoxy hydrogen carbonate;prop-1-ene is C#COOC(=O)O.C=CC.
What is the InChIKey of ethynoxy hydrogen carbonate;prop-1-ene?
The InChIKey is XGXLEUQKSIRAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2O4.C3H6/c1-2-6-7-3(4)5;1-3-2/h1H,(H,4,5);3H,1H2,2H3.
What are the key properties of ethynoxy hydrogen carbonate;prop-1-ene?
ethynoxy hydrogen carbonate;prop-1-ene has a molecular weight of 144.13 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethynoxy hydrogen carbonate;prop-1-ene is sourced from PubChem (CID 139342977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).