2-(3-methoxy-3-oxopropyl)butanedioic acid

C8H12O6 — CID 54112724

IUPAC2-(3-methoxy-3-oxopropyl)butanedioic acid
SMILESCOC(=O)CCC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O6/c1-14-7(11)3-2-5(8(12)13)4-6(9)10/h5H,2-4H2,1H3,(H,9,10)(H,12,13)
InChIKeyNIFINGDKHVRZEK-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.12
Rot. Bonds6

About 2-(3-methoxy-3-oxopropyl)butanedioic acid

2-(3-methoxy-3-oxopropyl)butanedioic acid (PubChem CID 54112724) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-(3-methoxy-3-oxopropyl)butanedioic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-oxopropyl)butanedioic acid
PubChem CID54112724
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name2-(3-methoxy-3-oxopropyl)butanedioic acid
SMILESCOC(=O)CCC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O6/c1-14-7(11)3-2-5(8(12)13)4-6(9)10/h5H,2-4H2,1H3,(H,9,10)(H,12,13)
InChIKeyNIFINGDKHVRZEK-UHFFFAOYSA-N
XLogP0.12
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-oxobutyl)butanedioic acid
CID 88997259
2-(2-methoxyethyl)butanedioic acid
CID 13255587
(2R)-2-(4-methyl-3-oxopentyl)butanedioic acid
CID 88992958
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
2-(2-trimethoxysilylethyl)butanedioic acid
CID 142550319
(2S)-2-propylbutanedioic acid
CID 12648185
(2R)-2-[(2-amino-3-carboxypropanoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107824352
2-[2-(2-methoxyethoxy)ethyl]butanedioic acid
CID 174998177
hexane-1,2,5-tricarboxylic acid
CID 14251275
nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
dimethyl 4-methylheptanedioate
CID 521222
(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-oxopropyl)butanedioic acid?
The IUPAC name of 2-(3-methoxy-3-oxopropyl)butanedioic acid (CID 54112724) is 2-(3-methoxy-3-oxopropyl)butanedioic acid.
What is the SMILES notation for 2-(3-methoxy-3-oxopropyl)butanedioic acid?
The canonical SMILES for 2-(3-methoxy-3-oxopropyl)butanedioic acid is COC(=O)CCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-methoxy-3-oxopropyl)butanedioic acid?
The InChIKey is NIFINGDKHVRZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-14-7(11)3-2-5(8(12)13)4-6(9)10/h5H,2-4H2,1H3,(H,9,10)(H,12,13).
What are the key properties of 2-(3-methoxy-3-oxopropyl)butanedioic acid?
2-(3-methoxy-3-oxopropyl)butanedioic acid has a molecular weight of 204.18 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-oxopropyl)butanedioic acid is sourced from PubChem (CID 54112724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).