3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate

C12H22O6 — CID 54434658

IUPAC3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate
SMILESCC(=O)OC(C)C(C)=O.CC(=O)OC(C)C(C)O
InChIInChI=1S/C6H12O3.C6H10O3/c2*1-4(7)5(2)9-6(3)8/h4-5,7H,1-3H3;5H,1-3H3
InChIKeyWJWYESRRTMQPBR-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.85
Rot. Bonds4

About 3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate

3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate (PubChem CID 54434658) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate.

Molecular Properties

Compound Name3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate
PubChem CID54434658
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate
SMILESCC(=O)OC(C)C(C)=O.CC(=O)OC(C)C(C)O
InChIInChI=1S/C6H12O3.C6H10O3/c2*1-4(7)5(2)9-6(3)8/h4-5,7H,1-3H3;5H,1-3H3
InChIKeyWJWYESRRTMQPBR-UHFFFAOYSA-N
XLogP0.85
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate?
The IUPAC name of 3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate (CID 54434658) is 3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate.
What is the SMILES notation for 3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate?
The canonical SMILES for 3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate is CC(=O)OC(C)C(C)=O.CC(=O)OC(C)C(C)O.
What is the InChIKey of 3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate?
The InChIKey is WJWYESRRTMQPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C6H10O3/c2*1-4(7)5(2)9-6(3)8/h4-5,7H,1-3H3;5H,1-3H3.
What are the key properties of 3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate?
3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate has a molecular weight of 262.30 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutan-2-yl acetate;3-oxobutan-2-yl acetate is sourced from PubChem (CID 54434658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).