5-tert-butyl-5-methyl-2H-furan

C9H16O — CID 12507021

IUPAC5-tert-butyl-5-methyl-2H-furan
SMILESCC(C)(C)C1(C)C=CCO1
InChIInChI=1S/C9H16O/c1-8(2,3)9(4)6-5-7-10-9/h5-6H,7H2,1-4H3
InChIKeyFNHLGYSWVHWEAD-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.38
Rot. Bonds

About 5-tert-butyl-5-methyl-2H-furan

5-tert-butyl-5-methyl-2H-furan (PubChem CID 12507021) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 5-tert-butyl-5-methyl-2H-furan.

Molecular Properties

Compound Name5-tert-butyl-5-methyl-2H-furan
PubChem CID12507021
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name5-tert-butyl-5-methyl-2H-furan
SMILESCC(C)(C)C1(C)C=CCO1
InChIInChI=1S/C9H16O/c1-8(2,3)9(4)6-5-7-10-9/h5-6H,7H2,1-4H3
InChIKeyFNHLGYSWVHWEAD-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-5-methyl-2H-furan?
The IUPAC name of 5-tert-butyl-5-methyl-2H-furan (CID 12507021) is 5-tert-butyl-5-methyl-2H-furan.
What is the SMILES notation for 5-tert-butyl-5-methyl-2H-furan?
The canonical SMILES for 5-tert-butyl-5-methyl-2H-furan is CC(C)(C)C1(C)C=CCO1.
What is the InChIKey of 5-tert-butyl-5-methyl-2H-furan?
The InChIKey is FNHLGYSWVHWEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-8(2,3)9(4)6-5-7-10-9/h5-6H,7H2,1-4H3.
What are the key properties of 5-tert-butyl-5-methyl-2H-furan?
5-tert-butyl-5-methyl-2H-furan has a molecular weight of 140.23 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-5-methyl-2H-furan is sourced from PubChem (CID 12507021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).