3-tert-butyl-2H-furan-5-one

C8H12O2 — CID 10931510

IUPAC3-tert-butyl-2H-furan-5-one
SMILESCC(C)(C)C1=CC(=O)OC1
InChIInChI=1S/C8H12O2/c1-8(2,3)6-4-7(9)10-5-6/h4H,5H2,1-3H3
InChIKeyMPFXDSSDZCBOMY-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.52
Rot. Bonds

About 3-tert-butyl-2H-furan-5-one

3-tert-butyl-2H-furan-5-one (PubChem CID 10931510) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3-tert-butyl-2H-furan-5-one.

Molecular Properties

Compound Name3-tert-butyl-2H-furan-5-one
PubChem CID10931510
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3-tert-butyl-2H-furan-5-one
SMILESCC(C)(C)C1=CC(=O)OC1
InChIInChI=1S/C8H12O2/c1-8(2,3)6-4-7(9)10-5-6/h4H,5H2,1-3H3
InChIKeyMPFXDSSDZCBOMY-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2H-furan-5-one?
The IUPAC name of 3-tert-butyl-2H-furan-5-one (CID 10931510) is 3-tert-butyl-2H-furan-5-one.
What is the SMILES notation for 3-tert-butyl-2H-furan-5-one?
The canonical SMILES for 3-tert-butyl-2H-furan-5-one is CC(C)(C)C1=CC(=O)OC1.
What is the InChIKey of 3-tert-butyl-2H-furan-5-one?
The InChIKey is MPFXDSSDZCBOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-8(2,3)6-4-7(9)10-5-6/h4H,5H2,1-3H3.
What are the key properties of 3-tert-butyl-2H-furan-5-one?
3-tert-butyl-2H-furan-5-one has a molecular weight of 140.18 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2H-furan-5-one is sourced from PubChem (CID 10931510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).