methanol;4-methoxy-4-oxobutanoic acid

C6H12O5 — CID 91072132

IUPACmethanol;4-methoxy-4-oxobutanoic acid
SMILESCO.COC(=O)CCC(=O)O
InChIInChI=1S/C5H8O4.CH4O/c1-9-5(8)3-2-4(6)7;1-2/h2-3H2,1H3,(H,6,7);2H,1H3
InChIKeyJRMOQXGJDFXODG-UHFFFAOYSA-N
MW164.16 g/mol
LogP-0.37
Rot. Bonds3

About methanol;4-methoxy-4-oxobutanoic acid

methanol;4-methoxy-4-oxobutanoic acid (PubChem CID 91072132) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is methanol;4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Namemethanol;4-methoxy-4-oxobutanoic acid
PubChem CID91072132
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Namemethanol;4-methoxy-4-oxobutanoic acid
SMILESCO.COC(=O)CCC(=O)O
InChIInChI=1S/C5H8O4.CH4O/c1-9-5(8)3-2-4(6)7;1-2/h2-3H2,1H3,(H,6,7);2H,1H3
InChIKeyJRMOQXGJDFXODG-UHFFFAOYSA-N
XLogP-0.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

iodomethane;4-methoxy-4-oxobutanoic acid
CID 87985757
hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid
CID 173361871
4-methoxy-4-oxobutanoic acid;propa-1,2-diene
CID 174933165
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
dimethyl butanedioate;hexanoic acid
CID 174884800
3-[bis(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 172719871
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
4-methoxy-4-oxobutanoic acid;pyrrolidine-2,5-dione
CID 70093227
4-[[(4-methoxy-4-oxobutanoyl)carbamoylamino]oxycarbamoylamino]-4-oxobutanoic acid
CID 87758902
13-methoxy-13-oxotridecanoic acid;N-methylmethanamine
CID 88504944
3-[2-carboxyethyl-(3-methoxy-3-oxopropyl)phosphanyl]propanoic acid
CID 71420350
3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 172894169

Frequently Asked Questions

What is the IUPAC name of methanol;4-methoxy-4-oxobutanoic acid?
The IUPAC name of methanol;4-methoxy-4-oxobutanoic acid (CID 91072132) is methanol;4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for methanol;4-methoxy-4-oxobutanoic acid?
The canonical SMILES for methanol;4-methoxy-4-oxobutanoic acid is CO.COC(=O)CCC(=O)O.
What is the InChIKey of methanol;4-methoxy-4-oxobutanoic acid?
The InChIKey is JRMOQXGJDFXODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.CH4O/c1-9-5(8)3-2-4(6)7;1-2/h2-3H2,1H3,(H,6,7);2H,1H3.
What are the key properties of methanol;4-methoxy-4-oxobutanoic acid?
methanol;4-methoxy-4-oxobutanoic acid has a molecular weight of 164.16 g/mol, XLogP of -0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 91072132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).