2,2-dibutyloxolan-3-one

C12H22O2 — CID 20548833

IUPAC2,2-dibutyloxolan-3-one
SMILESCCCCC1(CCCC)OCCC1=O
InChIInChI=1S/C12H22O2/c1-3-5-8-12(9-6-4-2)11(13)7-10-14-12/h3-10H2,1-2H3
InChIKeyFQCSJWJIKWZTNU-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.10
Rot. Bonds6

About 2,2-dibutyloxolan-3-one

2,2-dibutyloxolan-3-one (PubChem CID 20548833) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2,2-dibutyloxolan-3-one.

Molecular Properties

Compound Name2,2-dibutyloxolan-3-one
PubChem CID20548833
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2,2-dibutyloxolan-3-one
SMILESCCCCC1(CCCC)OCCC1=O
InChIInChI=1S/C12H22O2/c1-3-5-8-12(9-6-4-2)11(13)7-10-14-12/h3-10H2,1-2H3
InChIKeyFQCSJWJIKWZTNU-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibutyloxolan-3-one?
The IUPAC name of 2,2-dibutyloxolan-3-one (CID 20548833) is 2,2-dibutyloxolan-3-one.
What is the SMILES notation for 2,2-dibutyloxolan-3-one?
The canonical SMILES for 2,2-dibutyloxolan-3-one is CCCCC1(CCCC)OCCC1=O.
What is the InChIKey of 2,2-dibutyloxolan-3-one?
The InChIKey is FQCSJWJIKWZTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-8-12(9-6-4-2)11(13)7-10-14-12/h3-10H2,1-2H3.
What are the key properties of 2,2-dibutyloxolan-3-one?
2,2-dibutyloxolan-3-one has a molecular weight of 198.31 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutyloxolan-3-one is sourced from PubChem (CID 20548833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).