3-cyclopropyl-4-methoxy-3-methyl-4-oxobutanoic acid

C9H14O4 — CID 15709314

IUPAC3-cyclopropyl-4-methoxy-3-methyl-4-oxobutanoic acid
SMILESCOC(=O)C(C)(CC(=O)O)C1CC1
InChIInChI=1S/C9H14O4/c1-9(5-7(10)11,6-3-4-6)8(12)13-2/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyMCXMCSLTJICDSO-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.05
Rot. Bonds4

About 3-cyclopropyl-4-methoxy-3-methyl-4-oxobutanoic acid

3-cyclopropyl-4-methoxy-3-methyl-4-oxobutanoic acid (PubChem CID 15709314) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-cyclopropyl-4-methoxy-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-4-methoxy-3-methyl-4-oxobutanoic acid
PubChem CID15709314
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-cyclopropyl-4-methoxy-3-methyl-4-oxobutanoic acid
SMILESCOC(=O)C(C)(CC(=O)O)C1CC1
InChIInChI=1S/C9H14O4/c1-9(5-7(10)11,6-3-4-6)8(12)13-2/h6H,3-5H2,1-2H3,(H,10,11)
InChIKeyMCXMCSLTJICDSO-UHFFFAOYSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-methoxy-3-methyl-4-oxobutanoic acid?
The IUPAC name of 3-cyclopropyl-4-methoxy-3-methyl-4-oxobutanoic acid (CID 15709314) is 3-cyclopropyl-4-methoxy-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 3-cyclopropyl-4-methoxy-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 3-cyclopropyl-4-methoxy-3-methyl-4-oxobutanoic acid is COC(=O)C(C)(CC(=O)O)C1CC1.
What is the InChIKey of 3-cyclopropyl-4-methoxy-3-methyl-4-oxobutanoic acid?
The InChIKey is MCXMCSLTJICDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(5-7(10)11,6-3-4-6)8(12)13-2/h6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 3-cyclopropyl-4-methoxy-3-methyl-4-oxobutanoic acid?
3-cyclopropyl-4-methoxy-3-methyl-4-oxobutanoic acid has a molecular weight of 186.21 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-methoxy-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 15709314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).