4-methoxy-3-methyl-4-oxobutanoic acid;phenol

C12H16O5 — CID 68856622

IUPAC4-methoxy-3-methyl-4-oxobutanoic acid;phenol
SMILESCOC(=O)C(C)CC(=O)O.Oc1ccccc1
InChIInChI=1S/C6H10O4.C6H6O/c1-4(3-5(7)8)6(9)10-2;7-6-4-2-1-3-5-6/h4H,3H2,1-2H3,(H,7,8);1-5,7H
InChIKeyVANZHVXBDBMSRV-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.66
Rot. Bonds3

About 4-methoxy-3-methyl-4-oxobutanoic acid;phenol

4-methoxy-3-methyl-4-oxobutanoic acid;phenol (PubChem CID 68856622) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-methoxy-3-methyl-4-oxobutanoic acid;phenol.

Molecular Properties

Compound Name4-methoxy-3-methyl-4-oxobutanoic acid;phenol
PubChem CID68856622
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name4-methoxy-3-methyl-4-oxobutanoic acid;phenol
SMILESCOC(=O)C(C)CC(=O)O.Oc1ccccc1
InChIInChI=1S/C6H10O4.C6H6O/c1-4(3-5(7)8)6(9)10-2;7-6-4-2-1-3-5-6/h4H,3H2,1-2H3,(H,7,8);1-5,7H
InChIKeyVANZHVXBDBMSRV-UHFFFAOYSA-N
XLogP1.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl hydrogen carbonate;phenol
CID 126664263
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid
CID 55036497
benzene;ethane;methyl acetate;phenol
CID 162170522
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
methyl 3-(4-hydroxyphenyl)sulfanyl-2-methylpropanoate
CID 61030599
5-methoxy-4-methyl-2,5-dioxopentanoic acid
CID 174869002
7-methoxy-2,6-dimethyl-4,7-dioxoheptanoic acid
CID 19860300
methoxymethane;phenol
CID 18763564

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-4-oxobutanoic acid;phenol?
The IUPAC name of 4-methoxy-3-methyl-4-oxobutanoic acid;phenol (CID 68856622) is 4-methoxy-3-methyl-4-oxobutanoic acid;phenol.
What is the SMILES notation for 4-methoxy-3-methyl-4-oxobutanoic acid;phenol?
The canonical SMILES for 4-methoxy-3-methyl-4-oxobutanoic acid;phenol is COC(=O)C(C)CC(=O)O.Oc1ccccc1.
What is the InChIKey of 4-methoxy-3-methyl-4-oxobutanoic acid;phenol?
The InChIKey is VANZHVXBDBMSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C6H6O/c1-4(3-5(7)8)6(9)10-2;7-6-4-2-1-3-5-6/h4H,3H2,1-2H3,(H,7,8);1-5,7H.
What are the key properties of 4-methoxy-3-methyl-4-oxobutanoic acid;phenol?
4-methoxy-3-methyl-4-oxobutanoic acid;phenol has a molecular weight of 240.25 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-4-oxobutanoic acid;phenol is sourced from PubChem (CID 68856622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).