4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid

C11H16O8 — CID 118873147

IUPAC4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
SMILESC[C@@H](COC(=O)CCC(=O)O)OC(=O)CCC(=O)O
InChIInChI=1S/C11H16O8/c1-7(19-11(17)5-3-9(14)15)6-18-10(16)4-2-8(12)13/h7H,2-6H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyBMGVCADZTWSOED-ZETCQYMHSA-N
MW276.24 g/mol
LogP0.19
Rot. Bonds9

About 4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid

4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid (PubChem CID 118873147) has the molecular formula C11H16O8 and a molecular weight of 276.24 g/mol. Its IUPAC name is 4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
PubChem CID118873147
Molecular FormulaC11H16O8
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Name4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
SMILESC[C@@H](COC(=O)CCC(=O)O)OC(=O)CCC(=O)O
InChIInChI=1S/C11H16O8/c1-7(19-11(17)5-3-9(14)15)6-18-10(16)4-2-8(12)13/h7H,2-6H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
InChIKeyBMGVCADZTWSOED-ZETCQYMHSA-N
XLogP0.19
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
CID 134236430
6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
CID 53316391
4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate
CID 123883116
4-oxo-4-[1-(1-propan-2-yloxypropan-2-yloxy)propan-2-yloxy]butanoic acid
CID 87468625
4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid
CID 130381458
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-[2-(2-butanoyloxypropoxy)propoxy]propyl butanoate
CID 139914306
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
2-(2-butanoyloxypropoxy)propyl butanoate
CID 91036276
2-dodecanoyloxypropyl pentadecanoate
CID 74829220

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid (CID 118873147) is 4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid is C[C@@H](COC(=O)CCC(=O)O)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid?
The InChIKey is BMGVCADZTWSOED-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16O8/c1-7(19-11(17)5-3-9(14)15)6-18-10(16)4-2-8(12)13/h7H,2-6H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1.
What are the key properties of 4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid?
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid has a molecular weight of 276.24 g/mol, XLogP of 0.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 118873147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).