4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan

C13H22O — CID 102371046

IUPAC4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan
SMILESC=CCC1=C(CCCC)C(C)(C)OC1
InChIInChI=1S/C13H22O/c1-5-7-9-12-11(8-6-2)10-14-13(12,3)4/h6H,2,5,7-10H2,1,3-4H3
InChIKeyLVJAONXCINWPHR-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.86
Rot. Bonds5

About 4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan

4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan (PubChem CID 102371046) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan.

Molecular Properties

Compound Name4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan
PubChem CID102371046
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan
SMILESC=CCC1=C(CCCC)C(C)(C)OC1
InChIInChI=1S/C13H22O/c1-5-7-9-12-11(8-6-2)10-14-13(12,3)4/h6H,2,5,7-10H2,1,3-4H3
InChIKeyLVJAONXCINWPHR-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan?
The IUPAC name of 4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan (CID 102371046) is 4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan.
What is the SMILES notation for 4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan?
The canonical SMILES for 4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan is C=CCC1=C(CCCC)C(C)(C)OC1.
What is the InChIKey of 4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan?
The InChIKey is LVJAONXCINWPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-5-7-9-12-11(8-6-2)10-14-13(12,3)4/h6H,2,5,7-10H2,1,3-4H3.
What are the key properties of 4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan?
4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan has a molecular weight of 194.32 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5,5-dimethyl-3-prop-2-enyl-2H-furan is sourced from PubChem (CID 102371046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).