ethane-1,2-diol;prop-2-enyl hydrogen carbonate

C6H12O5 — CID 87239089

IUPACethane-1,2-diol;prop-2-enyl hydrogen carbonate
SMILESC=CCOC(=O)O.OCCO
InChIInChI=1S/C4H6O3.C2H6O2/c1-2-3-7-4(5)6;3-1-2-4/h2H,1,3H2,(H,5,6);3-4H,1-2H2
InChIKeyJFMDOICYUBWQBX-UHFFFAOYSA-N
MW164.16 g/mol
LogP-0.16
Rot. Bonds3

About ethane-1,2-diol;prop-2-enyl hydrogen carbonate

ethane-1,2-diol;prop-2-enyl hydrogen carbonate (PubChem CID 87239089) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is ethane-1,2-diol;prop-2-enyl hydrogen carbonate.

Molecular Properties

Compound Nameethane-1,2-diol;prop-2-enyl hydrogen carbonate
PubChem CID87239089
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Nameethane-1,2-diol;prop-2-enyl hydrogen carbonate
SMILESC=CCOC(=O)O.OCCO
InChIInChI=1S/C4H6O3.C2H6O2/c1-2-3-7-4(5)6;3-1-2-4/h2H,1,3H2,(H,5,6);3-4H,1-2H2
InChIKeyJFMDOICYUBWQBX-UHFFFAOYSA-N
XLogP-0.16
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;prop-2-enyl hydrogen carbonate?
The IUPAC name of ethane-1,2-diol;prop-2-enyl hydrogen carbonate (CID 87239089) is ethane-1,2-diol;prop-2-enyl hydrogen carbonate.
What is the SMILES notation for ethane-1,2-diol;prop-2-enyl hydrogen carbonate?
The canonical SMILES for ethane-1,2-diol;prop-2-enyl hydrogen carbonate is C=CCOC(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;prop-2-enyl hydrogen carbonate?
The InChIKey is JFMDOICYUBWQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C2H6O2/c1-2-3-7-4(5)6;3-1-2-4/h2H,1,3H2,(H,5,6);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;prop-2-enyl hydrogen carbonate?
ethane-1,2-diol;prop-2-enyl hydrogen carbonate has a molecular weight of 164.16 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;prop-2-enyl hydrogen carbonate is sourced from PubChem (CID 87239089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).