2-hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one

C10H18O3 — CID 103446628

IUPAC2-hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one
SMILESCCC(C)(O)C(=O)C1CCOCC1
InChIInChI=1S/C10H18O3/c1-3-10(2,12)9(11)8-4-6-13-7-5-8/h8,12H,3-7H2,1-2H3
InChIKeyVMOJXGNDVNMKDN-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.14
Rot. Bonds3

About 2-hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one

2-hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one (PubChem CID 103446628) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one.

Molecular Properties

Compound Name2-hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one
PubChem CID103446628
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one
SMILESCCC(C)(O)C(=O)C1CCOCC1
InChIInChI=1S/C10H18O3/c1-3-10(2,12)9(11)8-4-6-13-7-5-8/h8,12H,3-7H2,1-2H3
InChIKeyVMOJXGNDVNMKDN-UHFFFAOYSA-N
XLogP1.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one?
The IUPAC name of 2-hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one (CID 103446628) is 2-hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one.
What is the SMILES notation for 2-hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one?
The canonical SMILES for 2-hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one is CCC(C)(O)C(=O)C1CCOCC1.
What is the InChIKey of 2-hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one?
The InChIKey is VMOJXGNDVNMKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-10(2,12)9(11)8-4-6-13-7-5-8/h8,12H,3-7H2,1-2H3.
What are the key properties of 2-hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one?
2-hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one has a molecular weight of 186.25 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-1-(oxan-4-yl)butan-1-one is sourced from PubChem (CID 103446628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).