4-methyloxan-3-one

C6H10O2 — CID 13087254

IUPAC4-methyloxan-3-one
SMILESCC1CCOCC1=O
InChIInChI=1S/C6H10O2/c1-5-2-3-8-4-6(5)7/h5H,2-4H2,1H3
InChIKeyGFWHGAFJBLCUAE-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.61
Rot. Bonds

About 4-methyloxan-3-one

4-methyloxan-3-one (PubChem CID 13087254) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 4-methyloxan-3-one.

Molecular Properties

Compound Name4-methyloxan-3-one
PubChem CID13087254
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name4-methyloxan-3-one
SMILESCC1CCOCC1=O
InChIInChI=1S/C6H10O2/c1-5-2-3-8-4-6(5)7/h5H,2-4H2,1H3
InChIKeyGFWHGAFJBLCUAE-UHFFFAOYSA-N
XLogP0.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyloxan-3-one?
The IUPAC name of 4-methyloxan-3-one (CID 13087254) is 4-methyloxan-3-one.
What is the SMILES notation for 4-methyloxan-3-one?
The canonical SMILES for 4-methyloxan-3-one is CC1CCOCC1=O.
What is the InChIKey of 4-methyloxan-3-one?
The InChIKey is GFWHGAFJBLCUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-5-2-3-8-4-6(5)7/h5H,2-4H2,1H3.
What are the key properties of 4-methyloxan-3-one?
4-methyloxan-3-one has a molecular weight of 114.14 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloxan-3-one is sourced from PubChem (CID 13087254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).