1-(3-ethyl-2,2,5-trimethyl-3H-furan-4-yl)ethanone

C11H18O2 — CID 10464957

IUPAC1-(3-ethyl-2,2,5-trimethyl-3H-furan-4-yl)ethanone
SMILESCCC1C(C(C)=O)=C(C)OC1(C)C
InChIInChI=1S/C11H18O2/c1-6-9-10(7(2)12)8(3)13-11(9,4)5/h9H,6H2,1-5H3
InChIKeyWMGUGFILCNOYPR-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds2

About 1-(3-ethyl-2,2,5-trimethyl-3H-furan-4-yl)ethanone

1-(3-ethyl-2,2,5-trimethyl-3H-furan-4-yl)ethanone (PubChem CID 10464957) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-(3-ethyl-2,2,5-trimethyl-3H-furan-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-ethyl-2,2,5-trimethyl-3H-furan-4-yl)ethanone
PubChem CID10464957
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-(3-ethyl-2,2,5-trimethyl-3H-furan-4-yl)ethanone
SMILESCCC1C(C(C)=O)=C(C)OC1(C)C
InChIInChI=1S/C11H18O2/c1-6-9-10(7(2)12)8(3)13-11(9,4)5/h9H,6H2,1-5H3
InChIKeyWMGUGFILCNOYPR-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2,2,5-trimethyl-3H-furan-4-yl)ethanone?
The IUPAC name of 1-(3-ethyl-2,2,5-trimethyl-3H-furan-4-yl)ethanone (CID 10464957) is 1-(3-ethyl-2,2,5-trimethyl-3H-furan-4-yl)ethanone.
What is the SMILES notation for 1-(3-ethyl-2,2,5-trimethyl-3H-furan-4-yl)ethanone?
The canonical SMILES for 1-(3-ethyl-2,2,5-trimethyl-3H-furan-4-yl)ethanone is CCC1C(C(C)=O)=C(C)OC1(C)C.
What is the InChIKey of 1-(3-ethyl-2,2,5-trimethyl-3H-furan-4-yl)ethanone?
The InChIKey is WMGUGFILCNOYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-6-9-10(7(2)12)8(3)13-11(9,4)5/h9H,6H2,1-5H3.
What are the key properties of 1-(3-ethyl-2,2,5-trimethyl-3H-furan-4-yl)ethanone?
1-(3-ethyl-2,2,5-trimethyl-3H-furan-4-yl)ethanone has a molecular weight of 182.26 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2,2,5-trimethyl-3H-furan-4-yl)ethanone is sourced from PubChem (CID 10464957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).