1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one

C11H20O4 — CID 71064928

IUPAC1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one
SMILESCCC(=O)CC1OC(O)CC(O)C1(C)C
InChIInChI=1S/C11H20O4/c1-4-7(12)5-9-11(2,3)8(13)6-10(14)15-9/h8-10,13-14H,4-6H2,1-3H3
InChIKeyIGFXIMVHDLMUQY-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.85
Rot. Bonds3

About 1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one

1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one (PubChem CID 71064928) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one.

Molecular Properties

Compound Name1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one
PubChem CID71064928
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one
SMILESCCC(=O)CC1OC(O)CC(O)C1(C)C
InChIInChI=1S/C11H20O4/c1-4-7(12)5-9-11(2,3)8(13)6-10(14)15-9/h8-10,13-14H,4-6H2,1-3H3
InChIKeyIGFXIMVHDLMUQY-UHFFFAOYSA-N
XLogP0.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one?
The IUPAC name of 1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one (CID 71064928) is 1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one.
What is the SMILES notation for 1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one?
The canonical SMILES for 1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one is CCC(=O)CC1OC(O)CC(O)C1(C)C.
What is the InChIKey of 1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one?
The InChIKey is IGFXIMVHDLMUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-7(12)5-9-11(2,3)8(13)6-10(14)15-9/h8-10,13-14H,4-6H2,1-3H3.
What are the key properties of 1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one?
1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one has a molecular weight of 216.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dihydroxy-3,3-dimethyloxan-2-yl)butan-2-one is sourced from PubChem (CID 71064928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).