4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one

C9H16O3 — CID 18338969

IUPAC4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one
SMILESCC(=O)C(C)C(O)C1CCCO1
InChIInChI=1S/C9H16O3/c1-6(7(2)10)9(11)8-4-3-5-12-8/h6,8-9,11H,3-5H2,1-2H3
InChIKeyWRTMDFHFDVTSJA-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.75
Rot. Bonds3

About 4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one

4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one (PubChem CID 18338969) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one
PubChem CID18338969
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one
SMILESCC(=O)C(C)C(O)C1CCCO1
InChIInChI=1S/C9H16O3/c1-6(7(2)10)9(11)8-4-3-5-12-8/h6,8-9,11H,3-5H2,1-2H3
InChIKeyWRTMDFHFDVTSJA-UHFFFAOYSA-N
XLogP0.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one?
The IUPAC name of 4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one (CID 18338969) is 4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one is CC(=O)C(C)C(O)C1CCCO1.
What is the InChIKey of 4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one?
The InChIKey is WRTMDFHFDVTSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(7(2)10)9(11)8-4-3-5-12-8/h6,8-9,11H,3-5H2,1-2H3.
What are the key properties of 4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one?
4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one has a molecular weight of 172.22 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-4-(oxolan-2-yl)butan-2-one is sourced from PubChem (CID 18338969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).