2-[2-[1,2-dicarboxy-4-oxo-4-(3-phenylpropoxy)butan-2-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

C21H24O13 — CID 69173947

IUPAC2-[2-[1,2-dicarboxy-4-oxo-4-(3-phenylpropoxy)butan-2-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC(CC(=O)O)(CC(=O)OCCCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C21H24O13/c22-14(23)9-20(32,18(28)29)11-17(27)34-21(19(30)31,10-15(24)25)12-16(26)33-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,32H,4,7-12H2,(H,22,23)(H,24,25)(H,28,29)(H,30,31)
InChIKeyOYSRMEPNOROXRN-UHFFFAOYSA-N
MW484.41 g/mol
LogP0.07
Rot. Bonds15

About 2-[2-[1,2-dicarboxy-4-oxo-4-(3-phenylpropoxy)butan-2-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[1,2-dicarboxy-4-oxo-4-(3-phenylpropoxy)butan-2-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 69173947) has the molecular formula C21H24O13 and a molecular weight of 484.41 g/mol. Its IUPAC name is 2-[2-[1,2-dicarboxy-4-oxo-4-(3-phenylpropoxy)butan-2-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[1,2-dicarboxy-4-oxo-4-(3-phenylpropoxy)butan-2-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID69173947
Molecular FormulaC21H24O13
Molecular Weight484.41 g/mol
Exact Mass484.12
IUPAC Name2-[2-[1,2-dicarboxy-4-oxo-4-(3-phenylpropoxy)butan-2-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OC(CC(=O)O)(CC(=O)OCCCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C21H24O13/c22-14(23)9-20(32,18(28)29)11-17(27)34-21(19(30)31,10-15(24)25)12-16(26)33-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,32H,4,7-12H2,(H,22,23)(H,24,25)(H,28,29)(H,30,31)
InChIKeyOYSRMEPNOROXRN-UHFFFAOYSA-N
XLogP0.07
TPSA222.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.41
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate
CID 173231749
bis(3-phenylpropyl) hexanedioate
CID 59854363
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
bis(3-phenylpropyl) decanedioate
CID 91710064
trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate
CID 173324117
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid
CID 54268654
2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid
CID 87726394
2-hydroxy-2-[2-oxo-2-(2-phenylacetyl)oxyethyl]butanedioic acid
CID 91125922
2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid
CID 174491030
trisodium;2-[2-(1,2-dicarboxy-4-oxo-4-sulfooxybutan-2-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
CID 173356989
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,2-dicarboxy-4-oxo-4-(3-phenylpropoxy)butan-2-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[1,2-dicarboxy-4-oxo-4-(3-phenylpropoxy)butan-2-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (CID 69173947) is 2-[2-[1,2-dicarboxy-4-oxo-4-(3-phenylpropoxy)butan-2-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[1,2-dicarboxy-4-oxo-4-(3-phenylpropoxy)butan-2-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[1,2-dicarboxy-4-oxo-4-(3-phenylpropoxy)butan-2-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is O=C(O)CC(O)(CC(=O)OC(CC(=O)O)(CC(=O)OCCCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[1,2-dicarboxy-4-oxo-4-(3-phenylpropoxy)butan-2-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is OYSRMEPNOROXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O13/c22-14(23)9-20(32,18(28)29)11-17(27)34-21(19(30)31,10-15(24)25)12-16(26)33-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,32H,4,7-12H2,(H,22,23)(H,24,25)(H,28,29)(H,30,31).
What are the key properties of 2-[2-[1,2-dicarboxy-4-oxo-4-(3-phenylpropoxy)butan-2-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[1,2-dicarboxy-4-oxo-4-(3-phenylpropoxy)butan-2-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 484.41 g/mol, XLogP of 0.07, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1,2-dicarboxy-4-oxo-4-(3-phenylpropoxy)butan-2-yl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 69173947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).