3,3-dibutyloxetan-2-one

C11H20O2 — CID 86180401

IUPAC3,3-dibutyloxetan-2-one
SMILESCCCCC1(CCCC)COC1=O
InChIInChI=1S/C11H20O2/c1-3-5-7-11(8-6-4-2)9-13-10(11)12/h3-9H2,1-2H3
InChIKeyIASNFJGCIHGYPB-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.91
Rot. Bonds6

About 3,3-dibutyloxetan-2-one

3,3-dibutyloxetan-2-one (PubChem CID 86180401) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3,3-dibutyloxetan-2-one.

Molecular Properties

Compound Name3,3-dibutyloxetan-2-one
PubChem CID86180401
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3,3-dibutyloxetan-2-one
SMILESCCCCC1(CCCC)COC1=O
InChIInChI=1S/C11H20O2/c1-3-5-7-11(8-6-4-2)9-13-10(11)12/h3-9H2,1-2H3
InChIKeyIASNFJGCIHGYPB-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyloxetan-2-one?
The IUPAC name of 3,3-dibutyloxetan-2-one (CID 86180401) is 3,3-dibutyloxetan-2-one.
What is the SMILES notation for 3,3-dibutyloxetan-2-one?
The canonical SMILES for 3,3-dibutyloxetan-2-one is CCCCC1(CCCC)COC1=O.
What is the InChIKey of 3,3-dibutyloxetan-2-one?
The InChIKey is IASNFJGCIHGYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-7-11(8-6-4-2)9-13-10(11)12/h3-9H2,1-2H3.
What are the key properties of 3,3-dibutyloxetan-2-one?
3,3-dibutyloxetan-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyloxetan-2-one is sourced from PubChem (CID 86180401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).