3-(3-ethyl-5,5-dimethylhexyl)-5-methyloxolan-2-one

C15H28O2 — CID 143173784

IUPAC3-(3-ethyl-5,5-dimethylhexyl)-5-methyloxolan-2-one
SMILESCCC(CCC1CC(C)OC1=O)CC(C)(C)C
InChIInChI=1S/C15H28O2/c1-6-12(10-15(3,4)5)7-8-13-9-11(2)17-14(13)16/h11-13H,6-10H2,1-5H3
InChIKeyKXXFUAQTTDUKAI-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.18
Rot. Bonds5

About 3-(3-ethyl-5,5-dimethylhexyl)-5-methyloxolan-2-one

3-(3-ethyl-5,5-dimethylhexyl)-5-methyloxolan-2-one (PubChem CID 143173784) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-(3-ethyl-5,5-dimethylhexyl)-5-methyloxolan-2-one.

Molecular Properties

Compound Name3-(3-ethyl-5,5-dimethylhexyl)-5-methyloxolan-2-one
PubChem CID143173784
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name3-(3-ethyl-5,5-dimethylhexyl)-5-methyloxolan-2-one
SMILESCCC(CCC1CC(C)OC1=O)CC(C)(C)C
InChIInChI=1S/C15H28O2/c1-6-12(10-15(3,4)5)7-8-13-9-11(2)17-14(13)16/h11-13H,6-10H2,1-5H3
InChIKeyKXXFUAQTTDUKAI-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-5,5-dimethylhexyl)-5-methyloxolan-2-one?
The IUPAC name of 3-(3-ethyl-5,5-dimethylhexyl)-5-methyloxolan-2-one (CID 143173784) is 3-(3-ethyl-5,5-dimethylhexyl)-5-methyloxolan-2-one.
What is the SMILES notation for 3-(3-ethyl-5,5-dimethylhexyl)-5-methyloxolan-2-one?
The canonical SMILES for 3-(3-ethyl-5,5-dimethylhexyl)-5-methyloxolan-2-one is CCC(CCC1CC(C)OC1=O)CC(C)(C)C.
What is the InChIKey of 3-(3-ethyl-5,5-dimethylhexyl)-5-methyloxolan-2-one?
The InChIKey is KXXFUAQTTDUKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-6-12(10-15(3,4)5)7-8-13-9-11(2)17-14(13)16/h11-13H,6-10H2,1-5H3.
What are the key properties of 3-(3-ethyl-5,5-dimethylhexyl)-5-methyloxolan-2-one?
3-(3-ethyl-5,5-dimethylhexyl)-5-methyloxolan-2-one has a molecular weight of 240.39 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-5,5-dimethylhexyl)-5-methyloxolan-2-one is sourced from PubChem (CID 143173784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).