4,5,5-trimethyl-2H-furan

C7H12O — CID 134931805

IUPAC4,5,5-trimethyl-2H-furan
SMILESCC1=CCOC1(C)C
InChIInChI=1S/C7H12O/c1-6-4-5-8-7(6,2)3/h4H,5H2,1-3H3
InChIKeyJDZIRQRXOSGQQL-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.74
Rot. Bonds

About 4,5,5-trimethyl-2H-furan

4,5,5-trimethyl-2H-furan (PubChem CID 134931805) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 4,5,5-trimethyl-2H-furan.

Molecular Properties

Compound Name4,5,5-trimethyl-2H-furan
PubChem CID134931805
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name4,5,5-trimethyl-2H-furan
SMILESCC1=CCOC1(C)C
InChIInChI=1S/C7H12O/c1-6-4-5-8-7(6,2)3/h4H,5H2,1-3H3
InChIKeyJDZIRQRXOSGQQL-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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Related Compounds

2,2-Dimethyl-2,5-dihydrofuran
CID 12871456
Furan, 2,5-dihydro-2,2,4-trimethyl-
CID 566136
2-Pentene, 4-methoxy-2-methyl-
CID 11029801
2-Propan-2-yl-2,5-dihydrofuran
CID 12507024
3-Ethyl-2,5-dihydrofuran
CID 15825450
2,2,5-Trimethyl-3,6-dihydropyran
CID 129792030
(2R)-2-[(E)-but-2-en-2-yl]-3-methyl-2,5-dihydrofuran
CID 10219468
2,3-Dimethyl-2,5-dihydrofuran
CID 11093674
(2S)-2-[(E)-but-2-en-2-yl]-3-methyl-2,5-dihydrofuran
CID 11309546
2-(But-2-en-2-yl)-3-methyl-2,5-dihydrofuran
CID 11446369
2,2-dimethyl-3,6-dihydro-2H-pyran
CID 12536733
(2R)-3-methyl-2-prop-1-en-2-yl-2,5-dihydrofuran
CID 15361420

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-2H-furan?
The IUPAC name of 4,5,5-trimethyl-2H-furan (CID 134931805) is 4,5,5-trimethyl-2H-furan.
What is the SMILES notation for 4,5,5-trimethyl-2H-furan?
The canonical SMILES for 4,5,5-trimethyl-2H-furan is CC1=CCOC1(C)C.
What is the InChIKey of 4,5,5-trimethyl-2H-furan?
The InChIKey is JDZIRQRXOSGQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-6-4-5-8-7(6,2)3/h4H,5H2,1-3H3.
What are the key properties of 4,5,5-trimethyl-2H-furan?
4,5,5-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 4,5,5-trimethyl-2H-furan is sourced from PubChem (CID 134931805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).