3-hydroxybutan-2-one;1-phenylethanone

C12H16O3 — CID 70281576

IUPAC3-hydroxybutan-2-one;1-phenylethanone
SMILESCC(=O)C(C)O.CC(=O)c1ccccc1
InChIInChI=1S/C8H8O.C4H8O2/c1-7(9)8-5-3-2-4-6-8;1-3(5)4(2)6/h2-6H,1H3;3,5H,1-2H3
InChIKeyAHODOVYXBBSQNX-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.85
Rot. Bonds2

About 3-hydroxybutan-2-one;1-phenylethanone

3-hydroxybutan-2-one;1-phenylethanone (PubChem CID 70281576) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-hydroxybutan-2-one;1-phenylethanone.

Molecular Properties

Compound Name3-hydroxybutan-2-one;1-phenylethanone
PubChem CID70281576
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-hydroxybutan-2-one;1-phenylethanone
SMILESCC(=O)C(C)O.CC(=O)c1ccccc1
InChIInChI=1S/C8H8O.C4H8O2/c1-7(9)8-5-3-2-4-6-8;1-3(5)4(2)6/h2-6H,1H3;3,5H,1-2H3
InChIKeyAHODOVYXBBSQNX-UHFFFAOYSA-N
XLogP1.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
lithium 1-phenylethanone
CID 22269591
iron;1-phenylethanone
CID 70488357
acetic acid;1-phenylethanone
CID 159392478
potassium 1-phenylethanone
CID 19980201
CID 22025249
CID 22025249
1-phenylethanone;hydrate;hydrochloride
CID 21258111
ethane;1-phenylethanone;propan-2-one
CID 91456675
CID 173404741
CID 173404741
2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
1,1'-biphenyl;ethane;bis(1-phenylethanone)
CID 90714339

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutan-2-one;1-phenylethanone?
The IUPAC name of 3-hydroxybutan-2-one;1-phenylethanone (CID 70281576) is 3-hydroxybutan-2-one;1-phenylethanone.
What is the SMILES notation for 3-hydroxybutan-2-one;1-phenylethanone?
The canonical SMILES for 3-hydroxybutan-2-one;1-phenylethanone is CC(=O)C(C)O.CC(=O)c1ccccc1.
What is the InChIKey of 3-hydroxybutan-2-one;1-phenylethanone?
The InChIKey is AHODOVYXBBSQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C4H8O2/c1-7(9)8-5-3-2-4-6-8;1-3(5)4(2)6/h2-6H,1H3;3,5H,1-2H3.
What are the key properties of 3-hydroxybutan-2-one;1-phenylethanone?
3-hydroxybutan-2-one;1-phenylethanone has a molecular weight of 208.26 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutan-2-one;1-phenylethanone is sourced from PubChem (CID 70281576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).