1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one

C12H20O3 — CID 103986313

IUPAC1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one
SMILESO=C(CC1CCOCC1)CC1CCOC1
InChIInChI=1S/C12H20O3/c13-12(8-11-3-6-15-9-11)7-10-1-4-14-5-2-10/h10-11H,1-9H2
InChIKeyXWWNJUGVOQVIAG-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.80
Rot. Bonds4

About 1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one

1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one (PubChem CID 103986313) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one
PubChem CID103986313
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one
SMILESO=C(CC1CCOCC1)CC1CCOC1
InChIInChI=1S/C12H20O3/c13-12(8-11-3-6-15-9-11)7-10-1-4-14-5-2-10/h10-11H,1-9H2
InChIKeyXWWNJUGVOQVIAG-UHFFFAOYSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-3-(oxolan-3-yl)propan-2-one
CID 103986258
1-(oxan-4-yl)-3-pyrrolidin-3-ylpropan-2-one
CID 116583468
5-methyl-1-(oxolan-3-yl)hexan-2-one
CID 103986168
fluoro 2-(oxolan-3-yl)acetate
CID 176972898
1-(oxan-4-yl)pent-4-en-2-one
CID 116659446
5-hydroxy-1-(oxan-4-yl)pentan-2-one
CID 106677450
1-(oxan-3-yl)butan-2-one
CID 103847209
1-(1,4-dioxan-2-yl)-2-(oxan-4-yl)ethanone
CID 65351380
4-cyclohexyl-1-(oxan-4-yl)butan-2-one
CID 114969110
5-(oxolan-2-yl)-1-(oxolan-3-yl)pentan-2-one
CID 103986354
1-(5-ethylthiophen-2-yl)-3-(oxolan-3-yl)propan-2-one
CID 103986260
oxan-4-ylmethanol;oxolan-3-ylmethanol
CID 159525892

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one?
The IUPAC name of 1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one (CID 103986313) is 1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one.
What is the SMILES notation for 1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one?
The canonical SMILES for 1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one is O=C(CC1CCOCC1)CC1CCOC1.
What is the InChIKey of 1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one?
The InChIKey is XWWNJUGVOQVIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c13-12(8-11-3-6-15-9-11)7-10-1-4-14-5-2-10/h10-11H,1-9H2.
What are the key properties of 1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one?
1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one has a molecular weight of 212.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-3-(oxolan-3-yl)propan-2-one is sourced from PubChem (CID 103986313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).