3,5,5-trimethyl-2H-furan

C7H12O — CID 566136

IUPAC3,5,5-trimethyl-2H-furan
SMILESCC1=CC(C)(C)OC1
InChIInChI=1S/C7H12O/c1-6-4-7(2,3)8-5-6/h4H,5H2,1-3H3
InChIKeySVBBTSDNQKBPLS-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.74
Rot. Bonds

About 3,5,5-trimethyl-2H-furan

3,5,5-trimethyl-2H-furan (PubChem CID 566136) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 3,5,5-trimethyl-2H-furan.

Molecular Properties

Compound Name3,5,5-trimethyl-2H-furan
PubChem CID566136
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name3,5,5-trimethyl-2H-furan
SMILESCC1=CC(C)(C)OC1
InChIInChI=1S/C7H12O/c1-6-4-7(2,3)8-5-6/h4H,5H2,1-3H3
InChIKeySVBBTSDNQKBPLS-UHFFFAOYSA-N
XLogP1.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.74
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 3,5,5-trimethyl-2H-furan?
The IUPAC name of 3,5,5-trimethyl-2H-furan (CID 566136) is 3,5,5-trimethyl-2H-furan.
What is the SMILES notation for 3,5,5-trimethyl-2H-furan?
The canonical SMILES for 3,5,5-trimethyl-2H-furan is CC1=CC(C)(C)OC1.
What is the InChIKey of 3,5,5-trimethyl-2H-furan?
The InChIKey is SVBBTSDNQKBPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-6-4-7(2,3)8-5-6/h4H,5H2,1-3H3.
What are the key properties of 3,5,5-trimethyl-2H-furan?
3,5,5-trimethyl-2H-furan has a molecular weight of 112.17 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2H-furan is sourced from PubChem (CID 566136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).