2-methylpyran-4-one

C6H6O2 — CID 11105333

IUPAC2-methylpyran-4-one
SMILESCc1cc(=O)cco1
InChIInChI=1S/C6H6O2/c1-5-4-6(7)2-3-8-5/h2-4H,1H3
InChIKeyNQOJWZRPLXJDPX-UHFFFAOYSA-N
MW110.11 g/mol
LogP0.95
Rot. Bonds

About 2-methylpyran-4-one

2-methylpyran-4-one (PubChem CID 11105333) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is 2-methylpyran-4-one.

Molecular Properties

Compound Name2-methylpyran-4-one
PubChem CID11105333
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name2-methylpyran-4-one
SMILESCc1cc(=O)cco1
InChIInChI=1S/C6H6O2/c1-5-4-6(7)2-3-8-5/h2-4H,1H3
InChIKeyNQOJWZRPLXJDPX-UHFFFAOYSA-N
XLogP0.95
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylpyran-4-one?
The IUPAC name of 2-methylpyran-4-one (CID 11105333) is 2-methylpyran-4-one.
What is the SMILES notation for 2-methylpyran-4-one?
The canonical SMILES for 2-methylpyran-4-one is Cc1cc(=O)cco1.
What is the InChIKey of 2-methylpyran-4-one?
The InChIKey is NQOJWZRPLXJDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c1-5-4-6(7)2-3-8-5/h2-4H,1H3.
What are the key properties of 2-methylpyran-4-one?
2-methylpyran-4-one has a molecular weight of 110.11 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpyran-4-one is sourced from PubChem (CID 11105333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).