3-hydroxy-2,2-dimethyloxan-4-one

C7H12O3 — CID 14977609

IUPAC3-hydroxy-2,2-dimethyloxan-4-one
SMILESCC1(C)OCCC(=O)C1O
InChIInChI=1S/C7H12O3/c1-7(2)6(9)5(8)3-4-10-7/h6,9H,3-4H2,1-2H3
InChIKeyVWZNUNIGZFUPQD-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.12
Rot. Bonds

About 3-hydroxy-2,2-dimethyloxan-4-one

3-hydroxy-2,2-dimethyloxan-4-one (PubChem CID 14977609) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyloxan-4-one.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyloxan-4-one
PubChem CID14977609
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name3-hydroxy-2,2-dimethyloxan-4-one
SMILESCC1(C)OCCC(=O)C1O
InChIInChI=1S/C7H12O3/c1-7(2)6(9)5(8)3-4-10-7/h6,9H,3-4H2,1-2H3
InChIKeyVWZNUNIGZFUPQD-UHFFFAOYSA-N
XLogP0.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dihydroxy-3-methylcyclohexan-1-one
CID 85393180
(3R)-2,2-dimethyloxolan-3-ol
CID 13327311
8a-methyl-3,4a-dihydro-2H-chromen-4-one
CID 163567910
2,2-dimethyloxolan-3-one
CID 13010294
(4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one
CID 13412067
4-hydroxy-2,2,4-trimethyloxan-3-one
CID 14977611
(3R,4R)-2,4-dimethyloxane-3,4-diol
CID 89038493
2,2-dimethyl-1,4-oxathian-3-ol
CID 58183622
trans-(2R,3R)-3-hydroxy-2,3,4,4-tetramethylcyclohexan-1-one
CID 130993027
9,9,11-trimethyl-1-oxaspiro[5.5]undecan-4-one
CID 81313515
2,2-dihydroxyoxolan-3-one
CID 141279517
(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one
CID 101211008

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyloxan-4-one?
The IUPAC name of 3-hydroxy-2,2-dimethyloxan-4-one (CID 14977609) is 3-hydroxy-2,2-dimethyloxan-4-one.
What is the SMILES notation for 3-hydroxy-2,2-dimethyloxan-4-one?
The canonical SMILES for 3-hydroxy-2,2-dimethyloxan-4-one is CC1(C)OCCC(=O)C1O.
What is the InChIKey of 3-hydroxy-2,2-dimethyloxan-4-one?
The InChIKey is VWZNUNIGZFUPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7(2)6(9)5(8)3-4-10-7/h6,9H,3-4H2,1-2H3.
What are the key properties of 3-hydroxy-2,2-dimethyloxan-4-one?
3-hydroxy-2,2-dimethyloxan-4-one has a molecular weight of 144.17 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyloxan-4-one is sourced from PubChem (CID 14977609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).