3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid

C7H12O5 — CID 88655903

IUPAC3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid
SMILESCOC(=O)C(C)C(O)CC(=O)O
InChIInChI=1S/C7H12O5/c1-4(7(11)12-2)5(8)3-6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)
InChIKeyLEGOGVAAVVUSNH-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.37
Rot. Bonds4

About 3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid

3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid (PubChem CID 88655903) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid
PubChem CID88655903
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid
SMILESCOC(=O)C(C)C(O)CC(=O)O
InChIInChI=1S/C7H12O5/c1-4(7(11)12-2)5(8)3-6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)
InChIKeyLEGOGVAAVVUSNH-UHFFFAOYSA-N
XLogP-0.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethoxy-3-hydroxy-4-methyl-5-oxopentanoic acid
CID 87648093
methyl (2R,3R)-3-hydroxy-2-methylhexanoate
CID 12755434
2-hydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 66039301
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
CID 157049939
(2S,3S)-4-methoxy-2,3-dimethyl-4-oxobutanoic acid
CID 92983233
CID 90459779
CID 90459779
methyl 3-hydroxy-2-methyl-5-phenylhexanoate
CID 62394189
1-O-(2-hydroxypropyl) 4-O-methyl 2,3-dimethylbutanedioate
CID 155641970
methyl (2S,3S)-3-amino-2-methylbutanoate
CID 55285448
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
diethyl 3-hydroxy-2-methylpentanedioate
CID 22022909

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid?
The IUPAC name of 3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid (CID 88655903) is 3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid.
What is the SMILES notation for 3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid?
The canonical SMILES for 3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid is COC(=O)C(C)C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid?
The InChIKey is LEGOGVAAVVUSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-4(7(11)12-2)5(8)3-6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10).
What are the key properties of 3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid?
3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid has a molecular weight of 176.17 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methoxy-4-methyl-5-oxopentanoic acid is sourced from PubChem (CID 88655903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).