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

C17H30O3 — CID 21465701

IUPAC5-ethyl-2-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one
SMILESCCC1=C(OCCC(C)C)C(=O)C(C)(CCC(C)C)O1
InChIInChI=1S/C17H30O3/c1-7-14-15(19-11-9-13(4)5)16(18)17(6,20-14)10-8-12(2)3/h12-13H,7-11H2,1-6H3
InChIKeyMWIFXKPTYRXYJW-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.46
Rot. Bonds8

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

5-ethyl-2-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one (PubChem CID 21465701) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 5-ethyl-2-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one.

Molecular Properties

Compound Name5-ethyl-2-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one
PubChem CID21465701
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name5-ethyl-2-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one
SMILESCCC1=C(OCCC(C)C)C(=O)C(C)(CCC(C)C)O1
InChIInChI=1S/C17H30O3/c1-7-14-15(19-11-9-13(4)5)16(18)17(6,20-14)10-8-12(2)3/h12-13H,7-11H2,1-6H3
InChIKeyMWIFXKPTYRXYJW-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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one?
The IUPAC name of 5-ethyl-2-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one (CID 21465701) is 5-ethyl-2-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one.
What is the SMILES notation for 5-ethyl-2-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one?
The canonical SMILES for 5-ethyl-2-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one is CCC1=C(OCCC(C)C)C(=O)C(C)(CCC(C)C)O1.
What is the InChIKey of 5-ethyl-2-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one?
The InChIKey is MWIFXKPTYRXYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-7-14-15(19-11-9-13(4)5)16(18)17(6,20-14)10-8-12(2)3/h12-13H,7-11H2,1-6H3.
What are the key properties of 5-ethyl-2-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one?
5-ethyl-2-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 5-ethyl-2-methyl-4-(3-methylbutoxy)-2-(3-methylbutyl)furan-3-one is sourced from PubChem (CID 21465701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).