3-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one

C10H14O2 — CID 11041076

IUPAC3-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one
SMILESCC(C)=CCC1OC(=O)C=C1C
InChIInChI=1S/C10H14O2/c1-7(2)4-5-9-8(3)6-10(11)12-9/h4,6,9H,5H2,1-3H3
InChIKeyJIYJYONEZMWXLD-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.21
Rot. Bonds2

About 3-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one

3-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one (PubChem CID 11041076) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one
PubChem CID11041076
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one
SMILESCC(C)=CCC1OC(=O)C=C1C
InChIInChI=1S/C10H14O2/c1-7(2)4-5-9-8(3)6-10(11)12-9/h4,6,9H,5H2,1-3H3
InChIKeyJIYJYONEZMWXLD-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one?
The IUPAC name of 3-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one (CID 11041076) is 3-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one.
What is the SMILES notation for 3-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one?
The canonical SMILES for 3-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one is CC(C)=CCC1OC(=O)C=C1C.
What is the InChIKey of 3-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one?
The InChIKey is JIYJYONEZMWXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(2)4-5-9-8(3)6-10(11)12-9/h4,6,9H,5H2,1-3H3.
What are the key properties of 3-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one?
3-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one has a molecular weight of 166.22 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbut-2-enyl)-2H-furan-5-one is sourced from PubChem (CID 11041076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).