4-(5-methyloxolan-2-yl)butan-2-one

C9H16O2 — CID 12690802

IUPAC4-(5-methyloxolan-2-yl)butan-2-one
SMILESCC(=O)CCC1CCC(C)O1
InChIInChI=1S/C9H16O2/c1-7(10)3-5-9-6-4-8(2)11-9/h8-9H,3-6H2,1-2H3
InChIKeyBDEGNXINPSPUBJ-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.92
Rot. Bonds3

About 4-(5-methyloxolan-2-yl)butan-2-one

4-(5-methyloxolan-2-yl)butan-2-one (PubChem CID 12690802) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-(5-methyloxolan-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(5-methyloxolan-2-yl)butan-2-one
PubChem CID12690802
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-(5-methyloxolan-2-yl)butan-2-one
SMILESCC(=O)CCC1CCC(C)O1
InChIInChI=1S/C9H16O2/c1-7(10)3-5-9-6-4-8(2)11-9/h8-9H,3-6H2,1-2H3
InChIKeyBDEGNXINPSPUBJ-UHFFFAOYSA-N
XLogP1.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyloxolan-2-yl)butan-2-one?
The IUPAC name of 4-(5-methyloxolan-2-yl)butan-2-one (CID 12690802) is 4-(5-methyloxolan-2-yl)butan-2-one.
What is the SMILES notation for 4-(5-methyloxolan-2-yl)butan-2-one?
The canonical SMILES for 4-(5-methyloxolan-2-yl)butan-2-one is CC(=O)CCC1CCC(C)O1.
What is the InChIKey of 4-(5-methyloxolan-2-yl)butan-2-one?
The InChIKey is BDEGNXINPSPUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(10)3-5-9-6-4-8(2)11-9/h8-9H,3-6H2,1-2H3.
What are the key properties of 4-(5-methyloxolan-2-yl)butan-2-one?
4-(5-methyloxolan-2-yl)butan-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyloxolan-2-yl)butan-2-one is sourced from PubChem (CID 12690802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).