1-(3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one

C11H20O4 — CID 162986356

IUPAC1-(3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one
SMILESCCCC1CC(O)C(O)C(CC(C)=O)O1
InChIInChI=1S/C11H20O4/c1-3-4-8-6-9(13)11(14)10(15-8)5-7(2)12/h8-11,13-14H,3-6H2,1-2H3
InChIKeyVNJOJEJARUEZQD-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.64
Rot. Bonds4

About 1-(3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one

1-(3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one (PubChem CID 162986356) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one
PubChem CID162986356
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name1-(3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one
SMILESCCCC1CC(O)C(O)C(CC(C)=O)O1
InChIInChI=1S/C11H20O4/c1-3-4-8-6-9(13)11(14)10(15-8)5-7(2)12/h8-11,13-14H,3-6H2,1-2H3
InChIKeyVNJOJEJARUEZQD-UHFFFAOYSA-N
XLogP0.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one?
The IUPAC name of 1-(3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one (CID 162986356) is 1-(3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one.
What is the SMILES notation for 1-(3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one?
The canonical SMILES for 1-(3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one is CCCC1CC(O)C(O)C(CC(C)=O)O1.
What is the InChIKey of 1-(3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one?
The InChIKey is VNJOJEJARUEZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-4-8-6-9(13)11(14)10(15-8)5-7(2)12/h8-11,13-14H,3-6H2,1-2H3.
What are the key properties of 1-(3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one?
1-(3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one has a molecular weight of 216.28 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxy-6-propyloxan-2-yl)propan-2-one is sourced from PubChem (CID 162986356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).