2-butyl-4,5-ditert-butylfuran-3-one

C16H28O2 — CID 20872022

IUPAC2-butyl-4,5-ditert-butylfuran-3-one
SMILESCCCCC1OC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H28O2/c1-8-9-10-11-13(17)12(15(2,3)4)14(18-11)16(5,6)7/h11H,8-10H2,1-7H3
InChIKeyOWNLJXVBEYCSCZ-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.49
Rot. Bonds3

About 2-butyl-4,5-ditert-butylfuran-3-one

2-butyl-4,5-ditert-butylfuran-3-one (PubChem CID 20872022) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-butyl-4,5-ditert-butylfuran-3-one.

Molecular Properties

Compound Name2-butyl-4,5-ditert-butylfuran-3-one
PubChem CID20872022
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-butyl-4,5-ditert-butylfuran-3-one
SMILESCCCCC1OC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H28O2/c1-8-9-10-11-13(17)12(15(2,3)4)14(18-11)16(5,6)7/h11H,8-10H2,1-7H3
InChIKeyOWNLJXVBEYCSCZ-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4,5-ditert-butylfuran-3-one?
The IUPAC name of 2-butyl-4,5-ditert-butylfuran-3-one (CID 20872022) is 2-butyl-4,5-ditert-butylfuran-3-one.
What is the SMILES notation for 2-butyl-4,5-ditert-butylfuran-3-one?
The canonical SMILES for 2-butyl-4,5-ditert-butylfuran-3-one is CCCCC1OC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 2-butyl-4,5-ditert-butylfuran-3-one?
The InChIKey is OWNLJXVBEYCSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-8-9-10-11-13(17)12(15(2,3)4)14(18-11)16(5,6)7/h11H,8-10H2,1-7H3.
What are the key properties of 2-butyl-4,5-ditert-butylfuran-3-one?
2-butyl-4,5-ditert-butylfuran-3-one has a molecular weight of 252.40 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4,5-ditert-butylfuran-3-one is sourced from PubChem (CID 20872022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).