4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one

C8H12O3 — CID 54711614

IUPAC4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one
SMILESCC1=C(O)CC(C)(C)OC1=O
InChIInChI=1S/C8H12O3/c1-5-6(9)4-8(2,3)11-7(5)10/h9H,4H2,1-3H3
InChIKeySZNMHLAVPHXYCC-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.54
Rot. Bonds

About 4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one

4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one (PubChem CID 54711614) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one.

Molecular Properties

Compound Name4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one
PubChem CID54711614
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one
SMILESCC1=C(O)CC(C)(C)OC1=O
InChIInChI=1S/C8H12O3/c1-5-6(9)4-8(2,3)11-7(5)10/h9H,4H2,1-3H3
InChIKeySZNMHLAVPHXYCC-UHFFFAOYSA-N
XLogP1.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one?
The IUPAC name of 4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one (CID 54711614) is 4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one.
What is the SMILES notation for 4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one?
The canonical SMILES for 4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one is CC1=C(O)CC(C)(C)OC1=O.
What is the InChIKey of 4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one?
The InChIKey is SZNMHLAVPHXYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-6(9)4-8(2,3)11-7(5)10/h9H,4H2,1-3H3.
What are the key properties of 4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one?
4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one has a molecular weight of 156.18 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,2,5-trimethyl-3H-pyran-6-one is sourced from PubChem (CID 54711614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).