2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one

C9H14O3 — CID 145005091

IUPAC2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one
SMILESCC1=C(C)C(=O)OC(C)(CO)C1
InChIInChI=1S/C9H14O3/c1-6-4-9(3,5-10)12-8(11)7(6)2/h10H,4-5H2,1-3H3
InChIKeyCZXQXTSYJJEIPR-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.02
Rot. Bonds1

About 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one

2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one (PubChem CID 145005091) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one
PubChem CID145005091
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one
SMILESCC1=C(C)C(=O)OC(C)(CO)C1
InChIInChI=1S/C9H14O3/c1-6-4-9(3,5-10)12-8(11)7(6)2/h10H,4-5H2,1-3H3
InChIKeyCZXQXTSYJJEIPR-UHFFFAOYSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one;5-methyl-2,3-dihydro-1-benzofuran;prop-1-ene
CID 145005124
2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 121218657
5-(hydroxymethyl)-5-methyl-3-phenyl-1,3-oxazolidin-2-one
CID 115064715
(5R)-5-(hydroxymethyl)-4-methoxy-3,5-dimethylfuran-2-one
CID 101253393
6-(hydroxymethyl)-1,3,6-trimethyl-5H-furo[2,3-d]pyrimidine-2,4-dione
CID 10513409
(6S)-6-(hydroxymethyl)-6-methyloxan-2-one
CID 14165937
(6R)-6-(hydroxymethyl)-6-methyloxan-2-one
CID 129388764
3-ethyl-5-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one
CID 115064735
(3,5-dimethyl-4H-1,2-oxazol-5-yl)methanol
CID 22121131
4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile
CID 118676282
6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 102064909
(2R)-6-acetyl-2-(hydroxymethyl)-2-methyl-3H-chromen-4-one
CID 162851495

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one?
The IUPAC name of 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one (CID 145005091) is 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one.
What is the SMILES notation for 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one?
The canonical SMILES for 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one is CC1=C(C)C(=O)OC(C)(CO)C1.
What is the InChIKey of 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one?
The InChIKey is CZXQXTSYJJEIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-4-9(3,5-10)12-8(11)7(6)2/h10H,4-5H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one?
2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one has a molecular weight of 170.21 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2,4,5-trimethyl-3H-pyran-6-one is sourced from PubChem (CID 145005091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).