prop-2-enyl 3,4,5,6-tetrahydroxyoxane-2-carboxylate

C9H14O7 — CID 68910586

IUPACprop-2-enyl 3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESC=CCOC(=O)C1OC(O)C(O)C(O)C1O
InChIInChI=1S/C9H14O7/c1-2-3-15-9(14)7-5(11)4(10)6(12)8(13)16-7/h2,4-8,10-13H,1,3H2
InChIKeyHYPHSXHTCHCXAT-UHFFFAOYSA-N
MW234.20 g/mol
LogP-2.48
Rot. Bonds3

About prop-2-enyl 3,4,5,6-tetrahydroxyoxane-2-carboxylate

prop-2-enyl 3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 68910586) has the molecular formula C9H14O7 and a molecular weight of 234.20 g/mol. Its IUPAC name is prop-2-enyl 3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID68910586
Molecular FormulaC9H14O7
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Nameprop-2-enyl 3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESC=CCOC(=O)C1OC(O)C(O)C(O)C1O
InChIInChI=1S/C9H14O7/c1-2-3-15-9(14)7-5(11)4(10)6(12)8(13)16-7/h2,4-8,10-13H,1,3H2
InChIKeyHYPHSXHTCHCXAT-UHFFFAOYSA-N
XLogP-2.48
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-2.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 prop-2-enyl 3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of prop-2-enyl 3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 68910586) is prop-2-enyl 3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for prop-2-enyl 3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for prop-2-enyl 3,4,5,6-tetrahydroxyoxane-2-carboxylate is C=CCOC(=O)C1OC(O)C(O)C(O)C1O.
What is the InChIKey of prop-2-enyl 3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is HYPHSXHTCHCXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O7/c1-2-3-15-9(14)7-5(11)4(10)6(12)8(13)16-7/h2,4-8,10-13H,1,3H2.
What are the key properties of prop-2-enyl 3,4,5,6-tetrahydroxyoxane-2-carboxylate?
prop-2-enyl 3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 234.20 g/mol, XLogP of -2.48, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 68910586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).