butan-2-one;methyl 2-hydroxypropanoate

C8H16O4 — CID 21217288

IUPACbutan-2-one;methyl 2-hydroxypropanoate
SMILESCCC(C)=O.COC(=O)C(C)O
InChIInChI=1S/C4H8O3.C4H8O/c1-3(5)4(6)7-2;1-3-4(2)5/h3,5H,1-2H3;3H2,1-2H3
InChIKeyLRKGCHXMRUFUNA-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.53
Rot. Bonds2

About butan-2-one;methyl 2-hydroxypropanoate

butan-2-one;methyl 2-hydroxypropanoate (PubChem CID 21217288) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is butan-2-one;methyl 2-hydroxypropanoate.

Molecular Properties

Compound Namebutan-2-one;methyl 2-hydroxypropanoate
PubChem CID21217288
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Namebutan-2-one;methyl 2-hydroxypropanoate
SMILESCCC(C)=O.COC(=O)C(C)O
InChIInChI=1S/C4H8O3.C4H8O/c1-3(5)4(6)7-2;1-3-4(2)5/h3,5H,1-2H3;3H2,1-2H3
InChIKeyLRKGCHXMRUFUNA-UHFFFAOYSA-N
XLogP0.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;methyl 2-hydroxypropanoate?
The IUPAC name of butan-2-one;methyl 2-hydroxypropanoate (CID 21217288) is butan-2-one;methyl 2-hydroxypropanoate.
What is the SMILES notation for butan-2-one;methyl 2-hydroxypropanoate?
The canonical SMILES for butan-2-one;methyl 2-hydroxypropanoate is CCC(C)=O.COC(=O)C(C)O.
What is the InChIKey of butan-2-one;methyl 2-hydroxypropanoate?
The InChIKey is LRKGCHXMRUFUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3.C4H8O/c1-3(5)4(6)7-2;1-3-4(2)5/h3,5H,1-2H3;3H2,1-2H3.
What are the key properties of butan-2-one;methyl 2-hydroxypropanoate?
butan-2-one;methyl 2-hydroxypropanoate has a molecular weight of 176.21 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;methyl 2-hydroxypropanoate is sourced from PubChem (CID 21217288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).