2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one

C17H30O3 — CID 21465747

IUPAC2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one
SMILESCCC1(CCC(C)C)OC(C)=C(OCCC(C)C)C1=O
InChIInChI=1S/C17H30O3/c1-7-17(10-8-12(2)3)16(18)15(14(6)20-17)19-11-9-13(4)5/h12-13H,7-11H2,1-6H3
InChIKeySKHDEGCITXOGCZ-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.46
Rot. Bonds8

About 2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one

2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one (PubChem CID 21465747) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one.

Molecular Properties

Compound Name2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one
PubChem CID21465747
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one
SMILESCCC1(CCC(C)C)OC(C)=C(OCCC(C)C)C1=O
InChIInChI=1S/C17H30O3/c1-7-17(10-8-12(2)3)16(18)15(14(6)20-17)19-11-9-13(4)5/h12-13H,7-11H2,1-6H3
InChIKeySKHDEGCITXOGCZ-UHFFFAOYSA-N
XLogP4.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one 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 2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one?
The IUPAC name of 2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one (CID 21465747) is 2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one.
What is the SMILES notation for 2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one?
The canonical SMILES for 2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one is CCC1(CCC(C)C)OC(C)=C(OCCC(C)C)C1=O.
What is the InChIKey of 2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one?
The InChIKey is SKHDEGCITXOGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-7-17(10-8-12(2)3)16(18)15(14(6)20-17)19-11-9-13(4)5/h12-13H,7-11H2,1-6H3.
What are the key properties of 2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one?
2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one has a molecular weight of 282.42 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one is sourced from PubChem (CID 21465747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).