4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one

C11H20O3 — CID 107138525

IUPAC4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one
SMILESCOCC(C)CC(=O)C1CCCOC1
InChIInChI=1S/C11H20O3/c1-9(7-13-2)6-11(12)10-4-3-5-14-8-10/h9-10H,3-8H2,1-2H3
InChIKeyVHHBOBNPENBCLI-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.65
Rot. Bonds5

About 4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one

4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one (PubChem CID 107138525) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one.

Molecular Properties

Compound Name4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one
PubChem CID107138525
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one
SMILESCOCC(C)CC(=O)C1CCCOC1
InChIInChI=1S/C11H20O3/c1-9(7-13-2)6-11(12)10-4-3-5-14-8-10/h9-10H,3-8H2,1-2H3
InChIKeyVHHBOBNPENBCLI-UHFFFAOYSA-N
XLogP1.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one?
The IUPAC name of 4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one (CID 107138525) is 4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one.
What is the SMILES notation for 4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one?
The canonical SMILES for 4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one is COCC(C)CC(=O)C1CCCOC1.
What is the InChIKey of 4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one?
The InChIKey is VHHBOBNPENBCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-9(7-13-2)6-11(12)10-4-3-5-14-8-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one?
4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one has a molecular weight of 200.28 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-1-(oxan-3-yl)butan-1-one is sourced from PubChem (CID 107138525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).