2,4,5-tritert-butylfuran-3-one

C16H28O2 — CID 118262080

IUPAC2,4,5-tritert-butylfuran-3-one
SMILESCC(C)(C)C1=C(C(C)(C)C)C(=O)C(C(C)(C)C)O1
InChIInChI=1S/C16H28O2/c1-14(2,3)10-11(17)13(16(7,8)9)18-12(10)15(4,5)6/h13H,1-9H3
InChIKeyPOYOFOHDRGNWFI-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.35
Rot. Bonds

About 2,4,5-tritert-butylfuran-3-one

2,4,5-tritert-butylfuran-3-one (PubChem CID 118262080) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2,4,5-tritert-butylfuran-3-one.

Molecular Properties

Compound Name2,4,5-tritert-butylfuran-3-one
PubChem CID118262080
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2,4,5-tritert-butylfuran-3-one
SMILESCC(C)(C)C1=C(C(C)(C)C)C(=O)C(C(C)(C)C)O1
InChIInChI=1S/C16H28O2/c1-14(2,3)10-11(17)13(16(7,8)9)18-12(10)15(4,5)6/h13H,1-9H3
InChIKeyPOYOFOHDRGNWFI-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-tritert-butylfuran-3-one?
The IUPAC name of 2,4,5-tritert-butylfuran-3-one (CID 118262080) is 2,4,5-tritert-butylfuran-3-one.
What is the SMILES notation for 2,4,5-tritert-butylfuran-3-one?
The canonical SMILES for 2,4,5-tritert-butylfuran-3-one is CC(C)(C)C1=C(C(C)(C)C)C(=O)C(C(C)(C)C)O1.
What is the InChIKey of 2,4,5-tritert-butylfuran-3-one?
The InChIKey is POYOFOHDRGNWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-14(2,3)10-11(17)13(16(7,8)9)18-12(10)15(4,5)6/h13H,1-9H3.
What are the key properties of 2,4,5-tritert-butylfuran-3-one?
2,4,5-tritert-butylfuran-3-one has a molecular weight of 252.40 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tritert-butylfuran-3-one is sourced from PubChem (CID 118262080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).