2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

C20H30O14 — CID 87104965

IUPAC2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C20H30O14/c21-13(22)9-19(31,17(27)28)11-15(25)33-7-5-3-1-2-4-6-8-34-16(26)12-20(32,18(29)30)10-14(23)24/h31-32H,1-12H2,(H,21,22)(H,23,24)(H,27,28)(H,29,30)
InChIKeyNSOFXAWJAAYROR-UHFFFAOYSA-N
MW494.45 g/mol
LogP-0.23
Rot. Bonds19

About 2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 87104965) has the molecular formula C20H30O14 and a molecular weight of 494.45 g/mol. Its IUPAC name is 2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID87104965
Molecular FormulaC20H30O14
Molecular Weight494.45 g/mol
Exact Mass494.16
IUPAC Name2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C20H30O14/c21-13(22)9-19(31,17(27)28)11-15(25)33-7-5-3-1-2-4-6-8-34-16(26)12-20(32,18(29)30)10-14(23)24/h31-32H,1-12H2,(H,21,22)(H,23,24)(H,27,28)(H,29,30)
InChIKeyNSOFXAWJAAYROR-UHFFFAOYSA-N
XLogP-0.23
TPSA242.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 5-0.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 162199838
2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid
CID 87726394
2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid
CID 139710247
2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid
CID 54268654
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid
CID 91461249
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683
2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 167434714
2-[2-(20,21-dihydroxy-19-oxohenicosoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 141246205

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 87104965) is 2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is O=C(O)CC(O)(CC(=O)OCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is NSOFXAWJAAYROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O14/c21-13(22)9-19(31,17(27)28)11-15(25)33-7-5-3-1-2-4-6-8-34-16(26)12-20(32,18(29)30)10-14(23)24/h31-32H,1-12H2,(H,21,22)(H,23,24)(H,27,28)(H,29,30).
What are the key properties of 2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 494.45 g/mol, XLogP of -0.23, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 87104965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).