6-(hydroxymethyl)-4-methyloxan-2-one

C7H12O3 — CID 14520546

IUPAC6-(hydroxymethyl)-4-methyloxan-2-one
SMILESCC1CC(=O)OC(CO)C1
InChIInChI=1S/C7H12O3/c1-5-2-6(4-8)10-7(9)3-5/h5-6,8H,2-4H2,1H3
InChIKeyQXJCAXZPLMIRLB-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.32
Rot. Bonds1

About 6-(hydroxymethyl)-4-methyloxan-2-one

6-(hydroxymethyl)-4-methyloxan-2-one (PubChem CID 14520546) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 6-(hydroxymethyl)-4-methyloxan-2-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-4-methyloxan-2-one
PubChem CID14520546
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name6-(hydroxymethyl)-4-methyloxan-2-one
SMILESCC1CC(=O)OC(CO)C1
InChIInChI=1S/C7H12O3/c1-5-2-6(4-8)10-7(9)3-5/h5-6,8H,2-4H2,1H3
InChIKeyQXJCAXZPLMIRLB-UHFFFAOYSA-N
XLogP0.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-6-(hydroxymethyl)-4-methyloxan-2-one
CID 58858610
(4R,6R)-6-(2-hydroxyethyl)-4-methyloxan-2-one
CID 44603863
(4S,6R)-6-ethyl-4-methyloxan-2-one
CID 90453462
6-(bromomethyl)-4-methyloxan-2-one
CID 154701914
acetylene;(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-one;hydrate
CID 143206459
5-(hydroxymethyl)-3-methyloxolan-2-one
CID 13462626
4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)oxan-2-one
CID 15189735
(4R,6S)-4-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-(hydroxymethyl)oxan-2-one
CID 90321006
ethene;5-(hydroxymethyl)-3-methyloxolan-2-one
CID 142303807
ethane;5-(hydroxymethyl)oxolan-2-one
CID 142985862
(4S,5R)-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 10820549
(4S,5R)-4-(hydroxymethyl)-5-methyloxolan-2-one
CID 102211064

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-4-methyloxan-2-one?
The IUPAC name of 6-(hydroxymethyl)-4-methyloxan-2-one (CID 14520546) is 6-(hydroxymethyl)-4-methyloxan-2-one.
What is the SMILES notation for 6-(hydroxymethyl)-4-methyloxan-2-one?
The canonical SMILES for 6-(hydroxymethyl)-4-methyloxan-2-one is CC1CC(=O)OC(CO)C1.
What is the InChIKey of 6-(hydroxymethyl)-4-methyloxan-2-one?
The InChIKey is QXJCAXZPLMIRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-5-2-6(4-8)10-7(9)3-5/h5-6,8H,2-4H2,1H3.
What are the key properties of 6-(hydroxymethyl)-4-methyloxan-2-one?
6-(hydroxymethyl)-4-methyloxan-2-one has a molecular weight of 144.17 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-4-methyloxan-2-one is sourced from PubChem (CID 14520546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).