2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

C18H26O15 — CID 87105301

IUPAC2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCCC(CO)(COC(=O)CC(O)(CC(=O)O)C(=O)O)COC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H26O15/c1-2-16(7-19,8-32-12(24)5-17(30,14(26)27)3-10(20)21)9-33-13(25)6-18(31,15(28)29)4-11(22)23/h19,30-31H,2-9H2,1H3,(H,20,21)(H,22,23)(H,26,27)(H,28,29)
InChIKeyVVXZXWWAYVPODD-UHFFFAOYSA-N
MW482.39 g/mol
LogP-2.18
Rot. Bonds16

About 2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 87105301) has the molecular formula C18H26O15 and a molecular weight of 482.39 g/mol. Its IUPAC name is 2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID87105301
Molecular FormulaC18H26O15
Molecular Weight482.39 g/mol
Exact Mass482.13
IUPAC Name2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCCC(CO)(COC(=O)CC(O)(CC(=O)O)C(=O)O)COC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H26O15/c1-2-16(7-19,8-32-12(24)5-17(30,14(26)27)3-10(20)21)9-33-13(25)6-18(31,15(28)29)4-11(22)23/h19,30-31H,2-9H2,1H3,(H,20,21)(H,22,23)(H,26,27)(H,28,29)
InChIKeyVVXZXWWAYVPODD-UHFFFAOYSA-N
XLogP-2.18
TPSA262.49 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500482.39
LogP ≤ 5-2.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic 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

2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
azane;2-hydroxy-2-[2-(2-hydroxyethoxy)-2-oxoethyl]butanedioic acid
CID 175234551
azane;ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173341886
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 161021171
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid
CID 54268654
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
(2R)-2-ethyl-2-hydroxybutanedioic acid
CID 5280519

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 87105301) is 2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is CCC(CO)(COC(=O)CC(O)(CC(=O)O)C(=O)O)COC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is VVXZXWWAYVPODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O15/c1-2-16(7-19,8-32-12(24)5-17(30,14(26)27)3-10(20)21)9-33-13(25)6-18(31,15(28)29)4-11(22)23/h19,30-31H,2-9H2,1H3,(H,20,21)(H,22,23)(H,26,27)(H,28,29).
What are the key properties of 2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 482.39 g/mol, XLogP of -2.18, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 87105301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).