3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one

C10H12O2 — CID 564412

IUPAC3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)c1occc1C
InChIInChI=1S/C10H12O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-6H,1-3H3
InChIKeyXWFVDCOWPBJQFH-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.74
Rot. Bonds2

About 3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one

3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one (PubChem CID 564412) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one
PubChem CID564412
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)c1occc1C
InChIInChI=1S/C10H12O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-6H,1-3H3
InChIKeyXWFVDCOWPBJQFH-UHFFFAOYSA-N
XLogP2.74
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one (CID 564412) is 3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one is CC(C)=CC(=O)c1occc1C.
What is the InChIKey of 3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one?
The InChIKey is XWFVDCOWPBJQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-6H,1-3H3.
What are the key properties of 3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one?
3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one has a molecular weight of 164.20 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one is sourced from PubChem (CID 564412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).