acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid

C14H18O14 — CID 174459196

IUPACacetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
SMILESCC(=O)O.O=C(CCC(=O)OC(=O)CC(O)C(=O)O)OC(=O)CC(O)C(=O)O
InChIInChI=1S/C12H14O12.C2H4O2/c13-5(11(19)20)3-9(17)23-7(15)1-2-8(16)24-10(18)4-6(14)12(21)22;1-2(3)4/h5-6,13-14H,1-4H2,(H,19,20)(H,21,22);1H3,(H,3,4)
InChIKeyRNKFHCFXKQGKIS-UHFFFAOYSA-N
MW410.28 g/mol
LogP-2.33
Rot. Bonds9

About acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid

acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid (PubChem CID 174459196) has the molecular formula C14H18O14 and a molecular weight of 410.28 g/mol. Its IUPAC name is acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Nameacetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
PubChem CID174459196
Molecular FormulaC14H18O14
Molecular Weight410.28 g/mol
Exact Mass410.07
IUPAC Nameacetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
SMILESCC(=O)O.O=C(CCC(=O)OC(=O)CC(O)C(=O)O)OC(=O)CC(O)C(=O)O
InChIInChI=1S/C12H14O12.C2H4O2/c13-5(11(19)20)3-9(17)23-7(15)1-2-8(16)24-10(18)4-6(14)12(21)22;1-2(3)4/h5-6,13-14H,1-4H2,(H,19,20)(H,21,22);1H3,(H,3,4)
InChIKeyRNKFHCFXKQGKIS-UHFFFAOYSA-N
XLogP-2.33
TPSA239.10 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.28
LogP ≤ 5-2.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid with MolForge

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Related Compounds

4-[4-(3-carboxypropanoyloxy)-3-hydroxy-4-oxobutanoyl]oxy-4-oxobutanoic acid
CID 87732233
4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174613181
4-acetylperoxy-2-hydroxy-4-oxobutanoic acid
CID 141191892
4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174439023
1-O-methyl 4-O-[4-oxo-4-(2-oxopropanoyloxy)butanoyl] 2-hydroxybutanedioate
CID 174624038
1-O-acetyl 4-O-(4-acetyloxy-3-hydroxy-4-oxobutanoyl) 2-hydroxybutanedioate
CID 88731949
acetic acid;copper;2-hydroxybutanedioic acid
CID 175107089
4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid
CID 66562269
2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid
CID 138634721
bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate
CID 90266289
4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174934504
dioctadecanoyl 2-hydroxybutanedioate
CID 57481136

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid (CID 174459196) is acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid is CC(=O)O.O=C(CCC(=O)OC(=O)CC(O)C(=O)O)OC(=O)CC(O)C(=O)O.
What is the InChIKey of acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid?
The InChIKey is RNKFHCFXKQGKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O12.C2H4O2/c13-5(11(19)20)3-9(17)23-7(15)1-2-8(16)24-10(18)4-6(14)12(21)22;1-2(3)4/h5-6,13-14H,1-4H2,(H,19,20)(H,21,22);1H3,(H,3,4).
What are the key properties of acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid?
acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid has a molecular weight of 410.28 g/mol, XLogP of -2.33, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 174459196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).