5-methoxy-2-methyl-5-oxopentanoic acid

C7H12O4 — CID 13192897

IUPAC5-methoxy-2-methyl-5-oxopentanoic acid
SMILESCOC(=O)CCC(C)C(=O)O
InChIInChI=1S/C7H12O4/c1-5(7(9)10)3-4-6(8)11-2/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyTVADYQZCBVCKSS-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.66
Rot. Bonds4

About 5-methoxy-2-methyl-5-oxopentanoic acid

5-methoxy-2-methyl-5-oxopentanoic acid (PubChem CID 13192897) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 5-methoxy-2-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-methyl-5-oxopentanoic acid
PubChem CID13192897
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name5-methoxy-2-methyl-5-oxopentanoic acid
SMILESCOC(=O)CCC(C)C(=O)O
InChIInChI=1S/C7H12O4/c1-5(7(9)10)3-4-6(8)11-2/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyTVADYQZCBVCKSS-UHFFFAOYSA-N
XLogP0.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679
dimethyl 4-methylheptanedioate
CID 521222
methyl octanoate;2-methyloctanoic acid
CID 160970117
methyl tetracosanoate;2-methyltetracosanoic acid
CID 87375877
(2S)-2-methyl-5-(2-methylpropoxy)-5-oxopentanoic acid
CID 10856553
methyl butanoate;2-methylbutanoic acid
CID 87240757
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
2-[(4-amino-2-methylbutanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82787220
(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 113342344
methyl (4S)-4-methyl-5-(methylamino)-5-oxopentanoate;propane
CID 145216603
(2R)-5-methoxy-2-[(1-methylcyclopentyl)carbamoylamino]-5-oxopentanoic acid
CID 107828105

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-5-oxopentanoic acid?
The IUPAC name of 5-methoxy-2-methyl-5-oxopentanoic acid (CID 13192897) is 5-methoxy-2-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-methoxy-2-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-methoxy-2-methyl-5-oxopentanoic acid is COC(=O)CCC(C)C(=O)O.
What is the InChIKey of 5-methoxy-2-methyl-5-oxopentanoic acid?
The InChIKey is TVADYQZCBVCKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-5(7(9)10)3-4-6(8)11-2/h5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 5-methoxy-2-methyl-5-oxopentanoic acid?
5-methoxy-2-methyl-5-oxopentanoic acid has a molecular weight of 160.17 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-5-oxopentanoic acid is sourced from PubChem (CID 13192897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).