5-acetyl-3,3,5-trimethyloxolan-2-one

C9H14O3 — CID 59863838

IUPAC5-acetyl-3,3,5-trimethyloxolan-2-one
SMILESCC(=O)C1(C)CC(C)(C)C(=O)O1
InChIInChI=1S/C9H14O3/c1-6(10)9(4)5-8(2,3)7(11)12-9/h5H2,1-4H3
InChIKeySOMFMHDILFPCCJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds1

About 5-acetyl-3,3,5-trimethyloxolan-2-one

5-acetyl-3,3,5-trimethyloxolan-2-one (PubChem CID 59863838) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 5-acetyl-3,3,5-trimethyloxolan-2-one.

Molecular Properties

Compound Name5-acetyl-3,3,5-trimethyloxolan-2-one
PubChem CID59863838
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name5-acetyl-3,3,5-trimethyloxolan-2-one
SMILESCC(=O)C1(C)CC(C)(C)C(=O)O1
InChIInChI=1S/C9H14O3/c1-6(10)9(4)5-8(2,3)7(11)12-9/h5H2,1-4H3
InChIKeySOMFMHDILFPCCJ-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3,3,5-trimethyloxolan-2-one?
The IUPAC name of 5-acetyl-3,3,5-trimethyloxolan-2-one (CID 59863838) is 5-acetyl-3,3,5-trimethyloxolan-2-one.
What is the SMILES notation for 5-acetyl-3,3,5-trimethyloxolan-2-one?
The canonical SMILES for 5-acetyl-3,3,5-trimethyloxolan-2-one is CC(=O)C1(C)CC(C)(C)C(=O)O1.
What is the InChIKey of 5-acetyl-3,3,5-trimethyloxolan-2-one?
The InChIKey is SOMFMHDILFPCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-6(10)9(4)5-8(2,3)7(11)12-9/h5H2,1-4H3.
What are the key properties of 5-acetyl-3,3,5-trimethyloxolan-2-one?
5-acetyl-3,3,5-trimethyloxolan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3,3,5-trimethyloxolan-2-one is sourced from PubChem (CID 59863838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).