3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid

C15H18O9 — CID 118523589

IUPAC3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid
SMILESCC1(C=CC(=O)O)OC1(C=CC(=O)O)C=CC(=O)OCC(O)CO
InChIInChI=1S/C15H18O9/c1-14(5-2-11(18)19)15(24-14,6-3-12(20)21)7-4-13(22)23-9-10(17)8-16/h2-7,10,16-17H,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyDBLRMCPZIPPMAA-UHFFFAOYSA-N
MW342.30 g/mol
LogP-0.75
Rot. Bonds9

About 3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid

3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid (PubChem CID 118523589) has the molecular formula C15H18O9 and a molecular weight of 342.30 g/mol. Its IUPAC name is 3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid
PubChem CID118523589
Molecular FormulaC15H18O9
Molecular Weight342.30 g/mol
Exact Mass342.10
IUPAC Name3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid
SMILESCC1(C=CC(=O)O)OC1(C=CC(=O)O)C=CC(=O)OCC(O)CO
InChIInChI=1S/C15H18O9/c1-14(5-2-11(18)19)15(24-14,6-3-12(20)21)7-4-13(22)23-9-10(17)8-16/h2-7,10,16-17H,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyDBLRMCPZIPPMAA-UHFFFAOYSA-N
XLogP-0.75
TPSA153.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid (CID 118523589) is 3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid is CC1(C=CC(=O)O)OC1(C=CC(=O)O)C=CC(=O)OCC(O)CO.
What is the InChIKey of 3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid?
The InChIKey is DBLRMCPZIPPMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O9/c1-14(5-2-11(18)19)15(24-14,6-3-12(20)21)7-4-13(22)23-9-10(17)8-16/h2-7,10,16-17H,8-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid?
3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid has a molecular weight of 342.30 g/mol, XLogP of -0.75, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethenyl)-3-[3-(2,3-dihydroxypropoxy)-3-oxoprop-1-enyl]-2-methyloxiran-2-yl]prop-2-enoic acid is sourced from PubChem (CID 118523589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).