2-butyl-6-methoxy-6-methylpyran-3-one

C11H18O3 — CID 139839697

IUPAC2-butyl-6-methoxy-6-methylpyran-3-one
SMILESCCCCC1OC(C)(OC)C=CC1=O
InChIInChI=1S/C11H18O3/c1-4-5-6-10-9(12)7-8-11(2,13-3)14-10/h7-8,10H,4-6H2,1-3H3
InChIKeyMJBHLZOHJJWSLE-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds4

About 2-butyl-6-methoxy-6-methylpyran-3-one

2-butyl-6-methoxy-6-methylpyran-3-one (PubChem CID 139839697) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-butyl-6-methoxy-6-methylpyran-3-one.

Molecular Properties

Compound Name2-butyl-6-methoxy-6-methylpyran-3-one
PubChem CID139839697
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-butyl-6-methoxy-6-methylpyran-3-one
SMILESCCCCC1OC(C)(OC)C=CC1=O
InChIInChI=1S/C11H18O3/c1-4-5-6-10-9(12)7-8-11(2,13-3)14-10/h7-8,10H,4-6H2,1-3H3
InChIKeyMJBHLZOHJJWSLE-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-methoxy-6-methylpyran-3-one?
The IUPAC name of 2-butyl-6-methoxy-6-methylpyran-3-one (CID 139839697) is 2-butyl-6-methoxy-6-methylpyran-3-one.
What is the SMILES notation for 2-butyl-6-methoxy-6-methylpyran-3-one?
The canonical SMILES for 2-butyl-6-methoxy-6-methylpyran-3-one is CCCCC1OC(C)(OC)C=CC1=O.
What is the InChIKey of 2-butyl-6-methoxy-6-methylpyran-3-one?
The InChIKey is MJBHLZOHJJWSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-6-10-9(12)7-8-11(2,13-3)14-10/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 2-butyl-6-methoxy-6-methylpyran-3-one?
2-butyl-6-methoxy-6-methylpyran-3-one has a molecular weight of 198.26 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-methoxy-6-methylpyran-3-one is sourced from PubChem (CID 139839697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).