2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid

C10H16O4 — CID 63738780

IUPAC2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid
SMILESCC(CC(=O)C1CCCOC1)C(=O)O
InChIInChI=1S/C10H16O4/c1-7(10(12)13)5-9(11)8-3-2-4-14-6-8/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeyKOUOFWLIUUHJDV-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.09
Rot. Bonds4

About 2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid

2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid (PubChem CID 63738780) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid
PubChem CID63738780
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid
SMILESCC(CC(=O)C1CCCOC1)C(=O)O
InChIInChI=1S/C10H16O4/c1-7(10(12)13)5-9(11)8-3-2-4-14-6-8/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeyKOUOFWLIUUHJDV-UHFFFAOYSA-N
XLogP1.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one
CID 107138525
methyl 2-amino-4-(oxan-3-yl)-4-oxobutanoate
CID 105468455
3-(oxane-3-carbonylamino)butanoic acid
CID 62759193
2-bromo-1-(oxan-3-yl)ethanone
CID 75356444
1-(oxan-3-yl)pentan-1-one
CID 65332332
(3R)-oxane-3-carboxylic acid
CID 42554318
3-methyl-1-(oxolan-3-yl)pentan-1-one
CID 65330399
3-(dimethylamino)-1-(oxan-3-yl)propan-1-one
CID 107135975
4-amino-2-(oxane-3-carbonylamino)-4-oxobutanoic acid
CID 55110091
(2S)-3-methyl-2-(oxane-3-carbonylamino)butanoic acid
CID 62759763
3-methyl-2-(oxane-3-carbonylamino)butanoic acid
CID 62758810
2-cyclopropyl-1-(oxan-3-yl)propan-1-one
CID 107138628

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid?
The IUPAC name of 2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid (CID 63738780) is 2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid is CC(CC(=O)C1CCCOC1)C(=O)O.
What is the InChIKey of 2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid?
The InChIKey is KOUOFWLIUUHJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(10(12)13)5-9(11)8-3-2-4-14-6-8/h7-8H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid?
2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid has a molecular weight of 200.23 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxan-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 63738780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).