4-(oxan-2-yloxy)butan-2-one

C9H16O3 — CID 5314366

IUPAC4-(oxan-2-yloxy)butan-2-one
SMILESCC(=O)CCOC1CCCCO1
InChIInChI=1S/C9H16O3/c1-8(10)5-7-12-9-4-2-3-6-11-9/h9H,2-7H2,1H3
InChIKeyDOWUFEFCJOTYEL-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds4

About 4-(oxan-2-yloxy)butan-2-one

4-(oxan-2-yloxy)butan-2-one (PubChem CID 5314366) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-(oxan-2-yloxy)butan-2-one.

Molecular Properties

Compound Name4-(oxan-2-yloxy)butan-2-one
PubChem CID5314366
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-(oxan-2-yloxy)butan-2-one
SMILESCC(=O)CCOC1CCCCO1
InChIInChI=1S/C9H16O3/c1-8(10)5-7-12-9-4-2-3-6-11-9/h9H,2-7H2,1H3
InChIKeyDOWUFEFCJOTYEL-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-2-yloxy)butan-2-one?
The IUPAC name of 4-(oxan-2-yloxy)butan-2-one (CID 5314366) is 4-(oxan-2-yloxy)butan-2-one.
What is the SMILES notation for 4-(oxan-2-yloxy)butan-2-one?
The canonical SMILES for 4-(oxan-2-yloxy)butan-2-one is CC(=O)CCOC1CCCCO1.
What is the InChIKey of 4-(oxan-2-yloxy)butan-2-one?
The InChIKey is DOWUFEFCJOTYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(10)5-7-12-9-4-2-3-6-11-9/h9H,2-7H2,1H3.
What are the key properties of 4-(oxan-2-yloxy)butan-2-one?
4-(oxan-2-yloxy)butan-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-yloxy)butan-2-one is sourced from PubChem (CID 5314366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).