butanoic acid;1-hydroxybutan-2-one

C8H16O4 — CID 175252821

IUPACbutanoic acid;1-hydroxybutan-2-one
SMILESCCC(=O)CO.CCCC(=O)O
InChIInChI=1S/2C4H8O2/c1-2-4(6)3-5;1-2-3-4(5)6/h5H,2-3H2,1H3;2-3H2,1H3,(H,5,6)
InChIKeyZLDQAQUFVFHUAQ-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.83
Rot. Bonds4

About butanoic acid;1-hydroxybutan-2-one

butanoic acid;1-hydroxybutan-2-one (PubChem CID 175252821) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is butanoic acid;1-hydroxybutan-2-one.

Molecular Properties

Compound Namebutanoic acid;1-hydroxybutan-2-one
PubChem CID175252821
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Namebutanoic acid;1-hydroxybutan-2-one
SMILESCCC(=O)CO.CCCC(=O)O
InChIInChI=1S/2C4H8O2/c1-2-4(6)3-5;1-2-3-4(5)6/h5H,2-3H2,1H3;2-3H2,1H3,(H,5,6)
InChIKeyZLDQAQUFVFHUAQ-UHFFFAOYSA-N
XLogP0.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butanoic acid;1-hydroxybutan-2-one?
The IUPAC name of butanoic acid;1-hydroxybutan-2-one (CID 175252821) is butanoic acid;1-hydroxybutan-2-one.
What is the SMILES notation for butanoic acid;1-hydroxybutan-2-one?
The canonical SMILES for butanoic acid;1-hydroxybutan-2-one is CCC(=O)CO.CCCC(=O)O.
What is the InChIKey of butanoic acid;1-hydroxybutan-2-one?
The InChIKey is ZLDQAQUFVFHUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8O2/c1-2-4(6)3-5;1-2-3-4(5)6/h5H,2-3H2,1H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;1-hydroxybutan-2-one?
butanoic acid;1-hydroxybutan-2-one has a molecular weight of 176.21 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;1-hydroxybutan-2-one is sourced from PubChem (CID 175252821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).