4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid

C12H20O6 — CID 134236426

IUPAC4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid
SMILESC[C@@H](COC1CCCCO1)OC(=O)CCC(=O)O
InChIInChI=1S/C12H20O6/c1-9(18-11(15)6-5-10(13)14)8-17-12-4-2-3-7-16-12/h9,12H,2-8H2,1H3,(H,13,14)/t9-,12?/m0/s1
InChIKeyNIERFZVFXSXUQX-QHGLUPRGSA-N
MW260.29 g/mol
LogP1.33
Rot. Bonds7

About 4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid

4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid (PubChem CID 134236426) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid
PubChem CID134236426
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid
SMILESC[C@@H](COC1CCCCO1)OC(=O)CCC(=O)O
InChIInChI=1S/C12H20O6/c1-9(18-11(15)6-5-10(13)14)8-17-12-4-2-3-7-16-12/h9,12H,2-8H2,1H3,(H,13,14)/t9-,12?/m0/s1
InChIKeyNIERFZVFXSXUQX-QHGLUPRGSA-N
XLogP1.33
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one
CID 11622725
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
3-(oxan-2-yloxy)butanoic acid
CID 14279636
3-methyl-4-(oxan-2-yloxy)butanal
CID 58732523
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
2-(2,3,3-trimethylbutoxy)oxane
CID 145356481
1-(oxolan-2-yloxy)propan-2-ol
CID 172822303
methyl (2S)-2-amino-3-(oxan-2-yloxy)propanoate;hydrochloride
CID 91978788
5-[3-(oxan-2-yloxy)propoxy]-5-oxopentanoic acid
CID 175881612
2-[(E,2R)-4-iodo-2-methylpent-3-enoxy]oxane
CID 10870601

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid (CID 134236426) is 4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid is C[C@@H](COC1CCCCO1)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid?
The InChIKey is NIERFZVFXSXUQX-QHGLUPRGSA-N. The full InChI is InChI=1S/C12H20O6/c1-9(18-11(15)6-5-10(13)14)8-17-12-4-2-3-7-16-12/h9,12H,2-8H2,1H3,(H,13,14)/t9-,12?/m0/s1.
What are the key properties of 4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid?
4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-(oxan-2-yloxy)propan-2-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 134236426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).