3-hydroxybutan-2-one;1,2,4-trimethylbenzene

C13H20O2 — CID 153375411

IUPAC3-hydroxybutan-2-one;1,2,4-trimethylbenzene
SMILESCC(=O)C(C)O.Cc1ccc(C)c(C)c1
InChIInChI=1S/C9H12.C4H8O2/c1-7-4-5-8(2)9(3)6-7;1-3(5)4(2)6/h4-6H,1-3H3;3,5H,1-2H3
InChIKeyHVYLQVJRQMFEBP-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.57
Rot. Bonds1

About 3-hydroxybutan-2-one;1,2,4-trimethylbenzene

3-hydroxybutan-2-one;1,2,4-trimethylbenzene (PubChem CID 153375411) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-hydroxybutan-2-one;1,2,4-trimethylbenzene.

Molecular Properties

Compound Name3-hydroxybutan-2-one;1,2,4-trimethylbenzene
PubChem CID153375411
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-hydroxybutan-2-one;1,2,4-trimethylbenzene
SMILESCC(=O)C(C)O.Cc1ccc(C)c(C)c1
InChIInChI=1S/C9H12.C4H8O2/c1-7-4-5-8(2)9(3)6-7;1-3(5)4(2)6/h4-6H,1-3H3;3,5H,1-2H3
InChIKeyHVYLQVJRQMFEBP-UHFFFAOYSA-N
XLogP2.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,4-trimethylbenzene
CID 7247
ethene;2-methylpropane;1,2,4,5-tetramethylbenzene;1,2,4-trimethylbenzene
CID 144914268
azane;1,2,4-trimethylbenzene;hydrochloride
CID 174988554
1-(2,5-dimethylphenyl)-3-hydroxybutan-2-one
CID 103451453
3-(2,5-dimethylphenyl)-4-methylpentan-2-one
CID 135184841
3-(2,4-dimethylphenyl)sulfinylbutan-2-one
CID 64637617
3-(2,5-dimethylphenyl)sulfinylbutan-2-one
CID 64636891
formonitrile;1,2,4-trimethylbenzene
CID 90728107
ethane;fluoromethane;1,2,4-trimethylbenzene
CID 143343895
1-methyl-4-prop-1-en-2-ylbenzene;1,2,4-trimethylbenzene
CID 143923034
ethane;ethene;methane;1,2,4-trimethylbenzene
CID 144526220
2-(2,4-dimethylanilino)propanoic acid
CID 13138173

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutan-2-one;1,2,4-trimethylbenzene?
The IUPAC name of 3-hydroxybutan-2-one;1,2,4-trimethylbenzene (CID 153375411) is 3-hydroxybutan-2-one;1,2,4-trimethylbenzene.
What is the SMILES notation for 3-hydroxybutan-2-one;1,2,4-trimethylbenzene?
The canonical SMILES for 3-hydroxybutan-2-one;1,2,4-trimethylbenzene is CC(=O)C(C)O.Cc1ccc(C)c(C)c1.
What is the InChIKey of 3-hydroxybutan-2-one;1,2,4-trimethylbenzene?
The InChIKey is HVYLQVJRQMFEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C4H8O2/c1-7-4-5-8(2)9(3)6-7;1-3(5)4(2)6/h4-6H,1-3H3;3,5H,1-2H3.
What are the key properties of 3-hydroxybutan-2-one;1,2,4-trimethylbenzene?
3-hydroxybutan-2-one;1,2,4-trimethylbenzene has a molecular weight of 208.30 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutan-2-one;1,2,4-trimethylbenzene is sourced from PubChem (CID 153375411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).