4-hydroxy-2,2,4-trimethyloxan-3-one

C8H14O3 — CID 14977611

IUPAC4-hydroxy-2,2,4-trimethyloxan-3-one
SMILESCC1(O)CCOC(C)(C)C1=O
InChIInChI=1S/C8H14O3/c1-7(2)6(9)8(3,10)4-5-11-7/h10H,4-5H2,1-3H3
InChIKeyOEVLRCHCXRNLAS-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.51
Rot. Bonds

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

4-hydroxy-2,2,4-trimethyloxan-3-one (PubChem CID 14977611) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4-hydroxy-2,2,4-trimethyloxan-3-one.

Molecular Properties

Compound Name4-hydroxy-2,2,4-trimethyloxan-3-one
PubChem CID14977611
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4-hydroxy-2,2,4-trimethyloxan-3-one
SMILESCC1(O)CCOC(C)(C)C1=O
InChIInChI=1S/C8H14O3/c1-7(2)6(9)8(3,10)4-5-11-7/h10H,4-5H2,1-3H3
InChIKeyOEVLRCHCXRNLAS-UHFFFAOYSA-N
XLogP0.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyloxolan-3-one
CID 13010294
2-hydroxy-2-methyl-5-propan-2-ylidenecyclopentan-1-one
CID 91374834
5-hydroxy-10,10-dimethyl-4-oxatricyclo[5.2.1.01,5]decan-6-one
CID 45098827
(3R)-3-hydroxy-3-methyloxan-2-one
CID 122221331
3-hydroxy-2,2-dimethyloxan-4-one
CID 14977609
(2S,4R,5R)-2,4,5-trihydroxy-2-methyloxan-3-one
CID 102312082
(4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one
CID 122379684
2,2-dimethylmorpholin-4-ium-3-one
CID 144760033
(2R)-2-methyloxetane-2-carboxylic acid
CID 97031044
trans-(2S,5S)-2,5-dihydroxy-2,5-dimethylcyclohexane-1,4-dione
CID 97161679
3-cyclopropyl-2,2-dimethyloxolan-3-ol
CID 126990500
3-acetyl-3-(2-bicyclo[2.2.1]heptanyl)oxolan-2-one
CID 73049861

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,2,4-trimethyloxan-3-one?
The IUPAC name of 4-hydroxy-2,2,4-trimethyloxan-3-one (CID 14977611) is 4-hydroxy-2,2,4-trimethyloxan-3-one.
What is the SMILES notation for 4-hydroxy-2,2,4-trimethyloxan-3-one?
The canonical SMILES for 4-hydroxy-2,2,4-trimethyloxan-3-one is CC1(O)CCOC(C)(C)C1=O.
What is the InChIKey of 4-hydroxy-2,2,4-trimethyloxan-3-one?
The InChIKey is OEVLRCHCXRNLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-7(2)6(9)8(3,10)4-5-11-7/h10H,4-5H2,1-3H3.
What are the key properties of 4-hydroxy-2,2,4-trimethyloxan-3-one?
4-hydroxy-2,2,4-trimethyloxan-3-one has a molecular weight of 158.20 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,2,4-trimethyloxan-3-one is sourced from PubChem (CID 14977611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).