4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid

C12H18O8 — CID 174751438

IUPAC4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC(=O)CCCCC(=O)OCCO
InChIInChI=1S/C12H18O8/c13-7-8-19-10(16)3-1-2-4-11(17)20-12(18)6-5-9(14)15/h13H,1-8H2,(H,14,15)
InChIKeyPPOKMKIWKLYUBH-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.02
Rot. Bonds10

About 4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid

4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid (PubChem CID 174751438) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is 4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
PubChem CID174751438
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC(=O)CCCCC(=O)OCCO
InChIInChI=1S/C12H18O8/c13-7-8-19-10(16)3-1-2-4-11(17)20-12(18)6-5-9(14)15/h13H,1-8H2,(H,14,15)
InChIKeyPPOKMKIWKLYUBH-UHFFFAOYSA-N
XLogP0.02
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.02
H-Bond Donors ≤ 52
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'}

Analyze 4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-(4-hydroxybutoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid
CID 174659334
bis(bis(2-hydroxyethyl) butanedioate);pentanedioic acid
CID 175038974
bis(2-hydroxyethyl) heptanedioate
CID 58519890
bis(2-hydroxyethyl) decanedioate
CID 14094566
6-[4-[4-[4-[4-[4-(3-carboxypropanoyloxy)butoxy]-4-oxobutanoyl]oxybutoxy]-4-oxobutanoyl]oxybutoxy]-6-oxohexanoic acid
CID 101096929
6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid;ethane-1,2-diol
CID 87078345
10-(9-carboxynonanoyloxy)-10-oxodecanoic acid;ethane-1,2-diol
CID 175232366
bis(4-[8-(3-carboxypropanoyloxy)-8-oxooctanoyl]oxy-4-oxobutanoic acid);pentanedioic acid
CID 174936379
ethene;6-(2-hydroxyethoxy)-6-oxohexanoic acid;prop-1-ene
CID 87901031
bis(6-[6-(5-carboxypentanoyloxy)-6-oxohexanoyl]oxy-6-oxohexanoic acid);hexanedioic acid
CID 135365156
bis(bis(4-hydroxybutyl) butanedioate);hexanedioic acid
CID 174534613
6-[4-[6-[4-[6-[4-[6-[4-[6-[4-[6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoyl]oxybutoxy]-6-oxohexanoic acid
CID 102514507

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid (CID 174751438) is 4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid is O=C(O)CCC(=O)OC(=O)CCCCC(=O)OCCO.
What is the InChIKey of 4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid?
The InChIKey is PPOKMKIWKLYUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O8/c13-7-8-19-10(16)3-1-2-4-11(17)20-12(18)6-5-9(14)15/h13H,1-8H2,(H,14,15).
What are the key properties of 4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid?
4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid has a molecular weight of 290.27 g/mol, XLogP of 0.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-hydroxyethoxy)-6-oxohexanoyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 174751438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).