ethene;ethynyl hydrogen carbonate

C5H6O3 — CID 118039781

IUPACethene;ethynyl hydrogen carbonate
SMILESC#COC(=O)O.C=C
InChIInChI=1S/C3H2O3.C2H4/c1-2-6-3(4)5;1-2/h1H,(H,4,5);1-2H2
InChIKeyMVSQYSDIYWCPFK-UHFFFAOYSA-N
MW114.10 g/mol
LogP1.07
Rot. Bonds

About ethene;ethynyl hydrogen carbonate

ethene;ethynyl hydrogen carbonate (PubChem CID 118039781) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is ethene;ethynyl hydrogen carbonate.

Molecular Properties

Compound Nameethene;ethynyl hydrogen carbonate
PubChem CID118039781
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Nameethene;ethynyl hydrogen carbonate
SMILESC#COC(=O)O.C=C
InChIInChI=1S/C3H2O3.C2H4/c1-2-6-3(4)5;1-2/h1H,(H,4,5);1-2H2
InChIKeyMVSQYSDIYWCPFK-UHFFFAOYSA-N
XLogP1.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;ethynyl hydrogen carbonate?
The IUPAC name of ethene;ethynyl hydrogen carbonate (CID 118039781) is ethene;ethynyl hydrogen carbonate.
What is the SMILES notation for ethene;ethynyl hydrogen carbonate?
The canonical SMILES for ethene;ethynyl hydrogen carbonate is C#COC(=O)O.C=C.
What is the InChIKey of ethene;ethynyl hydrogen carbonate?
The InChIKey is MVSQYSDIYWCPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2O3.C2H4/c1-2-6-3(4)5;1-2/h1H,(H,4,5);1-2H2.
What are the key properties of ethene;ethynyl hydrogen carbonate?
ethene;ethynyl hydrogen carbonate has a molecular weight of 114.10 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;ethynyl hydrogen carbonate is sourced from PubChem (CID 118039781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).