3-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid

C13H18O8 — CID 87083208

IUPAC3-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid
SMILESC=CC(=O)C(O)(C(=O)C=C)C(OCCOCCO)C(=O)O
InChIInChI=1S/C13H18O8/c1-3-9(15)13(19,10(16)4-2)11(12(17)18)21-8-7-20-6-5-14/h3-4,11,14,19H,1-2,5-8H2,(H,17,18)
InChIKeyOJGDTYSPDFHINK-UHFFFAOYSA-N
MW302.28 g/mol
LogP-1.29
Rot. Bonds12

About 3-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid

3-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid (PubChem CID 87083208) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid
PubChem CID87083208
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name3-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid
SMILESC=CC(=O)C(O)(C(=O)C=C)C(OCCOCCO)C(=O)O
InChIInChI=1S/C13H18O8/c1-3-9(15)13(19,10(16)4-2)11(12(17)18)21-8-7-20-6-5-14/h3-4,11,14,19H,1-2,5-8H2,(H,17,18)
InChIKeyOJGDTYSPDFHINK-UHFFFAOYSA-N
XLogP-1.29
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid?
The IUPAC name of 3-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid (CID 87083208) is 3-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid.
What is the SMILES notation for 3-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid?
The canonical SMILES for 3-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid is C=CC(=O)C(O)(C(=O)C=C)C(OCCOCCO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid?
The InChIKey is OJGDTYSPDFHINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O8/c1-3-9(15)13(19,10(16)4-2)11(12(17)18)21-8-7-20-6-5-14/h3-4,11,14,19H,1-2,5-8H2,(H,17,18).
What are the key properties of 3-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid?
3-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid has a molecular weight of 302.28 g/mol, XLogP of -1.29, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-4-oxo-3-prop-2-enoylhex-5-enoic acid is sourced from PubChem (CID 87083208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).