3-[2-(2-carboxyethenyl)-2-(2-hydroxyethyl)-1,3-dioxan-4-yl]prop-2-enoic acid

C12H16O7 — CID 91511396

IUPAC3-[2-(2-carboxyethenyl)-2-(2-hydroxyethyl)-1,3-dioxan-4-yl]prop-2-enoic acid
SMILESO=C(O)C=CC1CCOC(C=CC(=O)O)(CCO)O1
InChIInChI=1S/C12H16O7/c13-7-6-12(5-3-11(16)17)18-8-4-9(19-12)1-2-10(14)15/h1-3,5,9,13H,4,6-8H2,(H,14,15)(H,16,17)
InChIKeyFPSSMVCTBZZKQM-UHFFFAOYSA-N
MW272.25 g/mol
LogP0.15
Rot. Bonds6

About 3-[2-(2-carboxyethenyl)-2-(2-hydroxyethyl)-1,3-dioxan-4-yl]prop-2-enoic acid

3-[2-(2-carboxyethenyl)-2-(2-hydroxyethyl)-1,3-dioxan-4-yl]prop-2-enoic acid (PubChem CID 91511396) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is 3-[2-(2-carboxyethenyl)-2-(2-hydroxyethyl)-1,3-dioxan-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyethenyl)-2-(2-hydroxyethyl)-1,3-dioxan-4-yl]prop-2-enoic acid
PubChem CID91511396
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name3-[2-(2-carboxyethenyl)-2-(2-hydroxyethyl)-1,3-dioxan-4-yl]prop-2-enoic acid
SMILESO=C(O)C=CC1CCOC(C=CC(=O)O)(CCO)O1
InChIInChI=1S/C12H16O7/c13-7-6-12(5-3-11(16)17)18-8-4-9(19-12)1-2-10(14)15/h1-3,5,9,13H,4,6-8H2,(H,14,15)(H,16,17)
InChIKeyFPSSMVCTBZZKQM-UHFFFAOYSA-N
XLogP0.15
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethenyl)-2-(2-hydroxyethyl)-1,3-dioxan-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(2-carboxyethenyl)-2-(2-hydroxyethyl)-1,3-dioxan-4-yl]prop-2-enoic acid (CID 91511396) is 3-[2-(2-carboxyethenyl)-2-(2-hydroxyethyl)-1,3-dioxan-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(2-carboxyethenyl)-2-(2-hydroxyethyl)-1,3-dioxan-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(2-carboxyethenyl)-2-(2-hydroxyethyl)-1,3-dioxan-4-yl]prop-2-enoic acid is O=C(O)C=CC1CCOC(C=CC(=O)O)(CCO)O1.
What is the InChIKey of 3-[2-(2-carboxyethenyl)-2-(2-hydroxyethyl)-1,3-dioxan-4-yl]prop-2-enoic acid?
The InChIKey is FPSSMVCTBZZKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7/c13-7-6-12(5-3-11(16)17)18-8-4-9(19-12)1-2-10(14)15/h1-3,5,9,13H,4,6-8H2,(H,14,15)(H,16,17).
What are the key properties of 3-[2-(2-carboxyethenyl)-2-(2-hydroxyethyl)-1,3-dioxan-4-yl]prop-2-enoic acid?
3-[2-(2-carboxyethenyl)-2-(2-hydroxyethyl)-1,3-dioxan-4-yl]prop-2-enoic acid has a molecular weight of 272.25 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyethenyl)-2-(2-hydroxyethyl)-1,3-dioxan-4-yl]prop-2-enoic acid is sourced from PubChem (CID 91511396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).