4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one

C13H22O2 — CID 137489961

IUPAC4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one
SMILESCCC1=C(C(C)(C)C)C(=O)OC1C(C)C
InChIInChI=1S/C13H22O2/c1-7-9-10(13(4,5)6)12(14)15-11(9)8(2)3/h8,11H,7H2,1-6H3
InChIKeyPBYUHRWEQUVOFL-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds2

About 4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one

4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one (PubChem CID 137489961) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one.

Molecular Properties

Compound Name4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one
PubChem CID137489961
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one
SMILESCCC1=C(C(C)(C)C)C(=O)OC1C(C)C
InChIInChI=1S/C13H22O2/c1-7-9-10(13(4,5)6)12(14)15-11(9)8(2)3/h8,11H,7H2,1-6H3
InChIKeyPBYUHRWEQUVOFL-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one?
The IUPAC name of 4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one (CID 137489961) is 4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one.
What is the SMILES notation for 4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one?
The canonical SMILES for 4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one is CCC1=C(C(C)(C)C)C(=O)OC1C(C)C.
What is the InChIKey of 4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one?
The InChIKey is PBYUHRWEQUVOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-7-9-10(13(4,5)6)12(14)15-11(9)8(2)3/h8,11H,7H2,1-6H3.
What are the key properties of 4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one?
4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one has a molecular weight of 210.32 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-ethyl-2-propan-2-yl-2H-furan-5-one is sourced from PubChem (CID 137489961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).