2-(oxan-3-yl)pentan-3-one

C10H18O2 — CID 107135382

IUPAC2-(oxan-3-yl)pentan-3-one
SMILESCCC(=O)C(C)C1CCCOC1
InChIInChI=1S/C10H18O2/c1-3-10(11)8(2)9-5-4-6-12-7-9/h8-9H,3-7H2,1-2H3
InChIKeyAUVQZFVXEDMGIS-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.03
Rot. Bonds3

About 2-(oxan-3-yl)pentan-3-one

2-(oxan-3-yl)pentan-3-one (PubChem CID 107135382) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-(oxan-3-yl)pentan-3-one.

Molecular Properties

Compound Name2-(oxan-3-yl)pentan-3-one
PubChem CID107135382
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-(oxan-3-yl)pentan-3-one
SMILESCCC(=O)C(C)C1CCCOC1
InChIInChI=1S/C10H18O2/c1-3-10(11)8(2)9-5-4-6-12-7-9/h8-9H,3-7H2,1-2H3
InChIKeyAUVQZFVXEDMGIS-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)pentan-3-one?
The IUPAC name of 2-(oxan-3-yl)pentan-3-one (CID 107135382) is 2-(oxan-3-yl)pentan-3-one.
What is the SMILES notation for 2-(oxan-3-yl)pentan-3-one?
The canonical SMILES for 2-(oxan-3-yl)pentan-3-one is CCC(=O)C(C)C1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)pentan-3-one?
The InChIKey is AUVQZFVXEDMGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-10(11)8(2)9-5-4-6-12-7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-(oxan-3-yl)pentan-3-one?
2-(oxan-3-yl)pentan-3-one has a molecular weight of 170.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)pentan-3-one is sourced from PubChem (CID 107135382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).