6-methyloxan-2-one

C12H20O4 — CID 160564586

IUPAC6-methyloxan-2-one
SMILESCC1CCCC(=O)O1.CC1CCCC(=O)O1
InChIInChI=1S/2C6H10O2/c2*1-5-3-2-4-6(7)8-5/h2*5H,2-4H2,1H3
InChIKeyQZTGFVZFZYKIPX-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.20
Rot. Bonds

About 6-methyloxan-2-one

6-methyloxan-2-one (PubChem CID 160564586) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 6-methyloxan-2-one.

Molecular Properties

Compound Name6-methyloxan-2-one
PubChem CID160564586
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name6-methyloxan-2-one
SMILESCC1CCCC(=O)O1.CC1CCCC(=O)O1
InChIInChI=1S/2C6H10O2/c2*1-5-3-2-4-6(7)8-5/h2*5H,2-4H2,1H3
InChIKeyQZTGFVZFZYKIPX-UHFFFAOYSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyloxan-2-one?
The IUPAC name of 6-methyloxan-2-one (CID 160564586) is 6-methyloxan-2-one.
What is the SMILES notation for 6-methyloxan-2-one?
The canonical SMILES for 6-methyloxan-2-one is CC1CCCC(=O)O1.CC1CCCC(=O)O1.
What is the InChIKey of 6-methyloxan-2-one?
The InChIKey is QZTGFVZFZYKIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O2/c2*1-5-3-2-4-6(7)8-5/h2*5H,2-4H2,1H3.
What are the key properties of 6-methyloxan-2-one?
6-methyloxan-2-one has a molecular weight of 228.29 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyloxan-2-one is sourced from PubChem (CID 160564586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).