2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid

C11H12O9 — CID 175344849

IUPAC2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid
SMILESO=C1CC(C(C(=O)O)C(=O)O)C(C(C(=O)O)C(=O)O)C1
InChIInChI=1S/C11H12O9/c12-3-1-4(6(8(13)14)9(15)16)5(2-3)7(10(17)18)11(19)20/h4-7H,1-2H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyMPQSMXXPKMMROX-UHFFFAOYSA-N
MW288.21 g/mol
LogP-0.85
Rot. Bonds6

About 2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid

2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid (PubChem CID 175344849) has the molecular formula C11H12O9 and a molecular weight of 288.21 g/mol. Its IUPAC name is 2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid.

Molecular Properties

Compound Name2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid
PubChem CID175344849
Molecular FormulaC11H12O9
Molecular Weight288.21 g/mol
Exact Mass288.05
IUPAC Name2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid
SMILESO=C1CC(C(C(=O)O)C(=O)O)C(C(C(=O)O)C(=O)O)C1
InChIInChI=1S/C11H12O9/c12-3-1-4(6(8(13)14)9(15)16)5(2-3)7(10(17)18)11(19)20/h4-7H,1-2H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyMPQSMXXPKMMROX-UHFFFAOYSA-N
XLogP-0.85
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-(3-oxocyclobutyl)acetic acid
CID 129493888
2-amino-2-(3-oxocyclobutyl)acetic acid
CID 121208056
2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid
CID 174933603
2-(5-oxopyrrolidin-2-yl)propanedioic acid
CID 130664567
2-[(1S,2S)-2-but-2-enyl-4-oxocyclopentyl]propanoic acid
CID 91423751
2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid
CID 70591535
(1R,5R,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 98398544
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
trans-(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentane-1-carboxylic acid
CID 137348030
cis-(1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 27443852
3-(3-oxocyclobutyl)prop-2-ynoic acid
CID 131256781
2-acetyl-4-oxocyclopentane-1-carboxylic acid
CID 123330818

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid?
The IUPAC name of 2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid (CID 175344849) is 2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid.
What is the SMILES notation for 2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid?
The canonical SMILES for 2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid is O=C1CC(C(C(=O)O)C(=O)O)C(C(C(=O)O)C(=O)O)C1.
What is the InChIKey of 2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid?
The InChIKey is MPQSMXXPKMMROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O9/c12-3-1-4(6(8(13)14)9(15)16)5(2-3)7(10(17)18)11(19)20/h4-7H,1-2H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid?
2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid has a molecular weight of 288.21 g/mol, XLogP of -0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid is sourced from PubChem (CID 175344849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).