4-ethyl-4,5,5-trimethyloxolan-2-one

C9H16O2 — CID 14714440

IUPAC4-ethyl-4,5,5-trimethyloxolan-2-one
SMILESCCC1(C)CC(=O)OC1(C)C
InChIInChI=1S/C9H16O2/c1-5-9(4)6-7(10)11-8(9,2)3/h5-6H2,1-4H3
InChIKeyXHXJQSZIKLDXQU-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.13
Rot. Bonds1

About 4-ethyl-4,5,5-trimethyloxolan-2-one

4-ethyl-4,5,5-trimethyloxolan-2-one (PubChem CID 14714440) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4-ethyl-4,5,5-trimethyloxolan-2-one.

Molecular Properties

Compound Name4-ethyl-4,5,5-trimethyloxolan-2-one
PubChem CID14714440
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4-ethyl-4,5,5-trimethyloxolan-2-one
SMILESCCC1(C)CC(=O)OC1(C)C
InChIInChI=1S/C9H16O2/c1-5-9(4)6-7(10)11-8(9,2)3/h5-6H2,1-4H3
InChIKeyXHXJQSZIKLDXQU-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4,5,5-trimethyloxolan-2-one?
The IUPAC name of 4-ethyl-4,5,5-trimethyloxolan-2-one (CID 14714440) is 4-ethyl-4,5,5-trimethyloxolan-2-one.
What is the SMILES notation for 4-ethyl-4,5,5-trimethyloxolan-2-one?
The canonical SMILES for 4-ethyl-4,5,5-trimethyloxolan-2-one is CCC1(C)CC(=O)OC1(C)C.
What is the InChIKey of 4-ethyl-4,5,5-trimethyloxolan-2-one?
The InChIKey is XHXJQSZIKLDXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-9(4)6-7(10)11-8(9,2)3/h5-6H2,1-4H3.
What are the key properties of 4-ethyl-4,5,5-trimethyloxolan-2-one?
4-ethyl-4,5,5-trimethyloxolan-2-one has a molecular weight of 156.22 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4,5,5-trimethyloxolan-2-one is sourced from PubChem (CID 14714440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).