2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid

C21H18O18 — CID 20593255

IUPAC2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid
SMILESO=C(O)CC(OC(=O)c1cc(C(=O)OC(CC(=O)O)C(=O)O)cc(C(=O)OC(CC(=O)O)C(=O)O)c1)C(=O)O
InChIInChI=1S/C21H18O18/c22-13(23)4-10(16(28)29)37-19(34)7-1-8(20(35)38-11(17(30)31)5-14(24)25)3-9(2-7)21(36)39-12(18(32)33)6-15(26)27/h1-3,10-12H,4-6H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyBYGDIFHJEPMEOU-UHFFFAOYSA-N
MW558.36 g/mol
LogP-1.06
Rot. Bonds15

About 2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid

2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid (PubChem CID 20593255) has the molecular formula C21H18O18 and a molecular weight of 558.36 g/mol. Its IUPAC name is 2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid.

Molecular Properties

Compound Name2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid
PubChem CID20593255
Molecular FormulaC21H18O18
Molecular Weight558.36 g/mol
Exact Mass558.05
IUPAC Name2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid
SMILESO=C(O)CC(OC(=O)c1cc(C(=O)OC(CC(=O)O)C(=O)O)cc(C(=O)OC(CC(=O)O)C(=O)O)c1)C(=O)O
InChIInChI=1S/C21H18O18/c22-13(23)4-10(16(28)29)37-19(34)7-1-8(20(35)38-11(17(30)31)5-14(24)25)3-9(2-7)21(36)39-12(18(32)33)6-15(26)27/h1-3,10-12H,4-6H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyBYGDIFHJEPMEOU-UHFFFAOYSA-N
XLogP-1.06
TPSA302.70 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500558.36
LogP ≤ 5-1.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid?
The IUPAC name of 2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid (CID 20593255) is 2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid.
What is the SMILES notation for 2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid?
The canonical SMILES for 2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid is O=C(O)CC(OC(=O)c1cc(C(=O)OC(CC(=O)O)C(=O)O)cc(C(=O)OC(CC(=O)O)C(=O)O)c1)C(=O)O.
What is the InChIKey of 2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid?
The InChIKey is BYGDIFHJEPMEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O18/c22-13(23)4-10(16(28)29)37-19(34)7-1-8(20(35)38-11(17(30)31)5-14(24)25)3-9(2-7)21(36)39-12(18(32)33)6-15(26)27/h1-3,10-12H,4-6H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid?
2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid has a molecular weight of 558.36 g/mol, XLogP of -1.06, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid is sourced from PubChem (CID 20593255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).