2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid

C10H12O9 — CID 174933603

IUPAC2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid
SMILESO=C(O)C(C(=O)O)C1COCC1C(C(=O)O)C(=O)O
InChIInChI=1S/C10H12O9/c11-7(12)5(8(13)14)3-1-19-2-4(3)6(9(15)16)10(17)18/h3-6H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyKVYCYKGGYDRYED-UHFFFAOYSA-N
MW276.20 g/mol
LogP-1.18
Rot. Bonds6

About 2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid

2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid (PubChem CID 174933603) has the molecular formula C10H12O9 and a molecular weight of 276.20 g/mol. Its IUPAC name is 2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid.

Molecular Properties

Compound Name2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid
PubChem CID174933603
Molecular FormulaC10H12O9
Molecular Weight276.20 g/mol
Exact Mass276.05
IUPAC Name2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid
SMILESO=C(O)C(C(=O)O)C1COCC1C(C(=O)O)C(=O)O
InChIInChI=1S/C10H12O9/c11-7(12)5(8(13)14)3-1-19-2-4(3)6(9(15)16)10(17)18/h3-6H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyKVYCYKGGYDRYED-UHFFFAOYSA-N
XLogP-1.18
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 5-1.18
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

2-[2-(dicarboxymethyl)-4-oxocyclopentyl]propanedioic acid
CID 175344849
2-(4-hydroxyoxolan-3-yl)-3,3-dimethylbutanoic acid
CID 130502975
2-(3-oxabicyclo[3.1.0]hexan-6-yl)propanoic acid
CID 76809360
(3S,4R)-oxolane-3,4-dicarboxylic acid
CID 45084963
(2S)-2-(oxetan-3-yloxy)propanoic acid
CID 103338261
2-[(1S,2R,4S)-2-chloro-4-hydroxycyclopentyl]propanedioic acid
CID 70591535
diethyl 2-[(3R,4S)-4-hydroxyoxolan-3-yl]propanedioate
CID 139791909
bis(oxetan-3-yl)methanone
CID 151302953
3-methyl-2-(oxetan-3-yloxy)butanoic acid
CID 102605322
2,3-dimethyl-4-(oxetan-3-ylamino)-4-oxobutanoic acid
CID 103498793
2-(oxetan-3-yloxy)hexanoic acid
CID 102605290
2-[(2R)-oxiran-2-yl]propanoic acid
CID 54126922

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid?
The IUPAC name of 2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid (CID 174933603) is 2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid.
What is the SMILES notation for 2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid?
The canonical SMILES for 2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid is O=C(O)C(C(=O)O)C1COCC1C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid?
The InChIKey is KVYCYKGGYDRYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O9/c11-7(12)5(8(13)14)3-1-19-2-4(3)6(9(15)16)10(17)18/h3-6H,1-2H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid?
2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid has a molecular weight of 276.20 g/mol, XLogP of -1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dicarboxymethyl)oxolan-3-yl]propanedioic acid is sourced from PubChem (CID 174933603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).