2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid

C10H12O6 — CID 124708107

IUPAC2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid
SMILESCCCC(=O)[C@H]1C(=O)O[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C10H12O6/c1-2-3-5(11)8-9(14)6(4-7(12)13)16-10(8)15/h6,8H,2-4H2,1H3,(H,12,13)/t6-,8+/m0/s1
InChIKeyMPXOMANTPIHYGU-POYBYMJQSA-N
MW228.20 g/mol
LogP-0.06
Rot. Bonds5

About 2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid

2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid (PubChem CID 124708107) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is 2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid
PubChem CID124708107
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid
SMILESCCCC(=O)[C@H]1C(=O)O[C@@H](CC(=O)O)C1=O
InChIInChI=1S/C10H12O6/c1-2-3-5(11)8-9(14)6(4-7(12)13)16-10(8)15/h6,8H,2-4H2,1H3,(H,12,13)/t6-,8+/m0/s1
InChIKeyMPXOMANTPIHYGU-POYBYMJQSA-N
XLogP-0.06
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid (CID 124708107) is 2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid is CCCC(=O)[C@H]1C(=O)O[C@@H](CC(=O)O)C1=O.
What is the InChIKey of 2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid?
The InChIKey is MPXOMANTPIHYGU-POYBYMJQSA-N. The full InChI is InChI=1S/C10H12O6/c1-2-3-5(11)8-9(14)6(4-7(12)13)16-10(8)15/h6,8H,2-4H2,1H3,(H,12,13)/t6-,8+/m0/s1.
What are the key properties of 2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid?
2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid has a molecular weight of 228.20 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-butanoyl-3,5-dioxooxolan-2-yl]acetic acid is sourced from PubChem (CID 124708107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).