3-methyl-1-(3-methylfuran-2-yl)butan-1-one

C10H14O2 — CID 521240

IUPAC3-methyl-1-(3-methylfuran-2-yl)butan-1-one
SMILESCc1ccoc1C(=O)CC(C)C
InChIInChI=1S/C10H14O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-5,7H,6H2,1-3H3
InChIKeyMYPGRLGQLDFZMK-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.82
Rot. Bonds3

About 3-methyl-1-(3-methylfuran-2-yl)butan-1-one

3-methyl-1-(3-methylfuran-2-yl)butan-1-one (PubChem CID 521240) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-methyl-1-(3-methylfuran-2-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(3-methylfuran-2-yl)butan-1-one
PubChem CID521240
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-methyl-1-(3-methylfuran-2-yl)butan-1-one
SMILESCc1ccoc1C(=O)CC(C)C
InChIInChI=1S/C10H14O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-5,7H,6H2,1-3H3
InChIKeyMYPGRLGQLDFZMK-UHFFFAOYSA-N
XLogP2.82
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylfuran-2-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(3-methylfuran-2-yl)butan-1-one (CID 521240) is 3-methyl-1-(3-methylfuran-2-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(3-methylfuran-2-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(3-methylfuran-2-yl)butan-1-one is Cc1ccoc1C(=O)CC(C)C.
What is the InChIKey of 3-methyl-1-(3-methylfuran-2-yl)butan-1-one?
The InChIKey is MYPGRLGQLDFZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methylfuran-2-yl)butan-1-one?
3-methyl-1-(3-methylfuran-2-yl)butan-1-one has a molecular weight of 166.22 g/mol, XLogP of 2.82, 3 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)butan-1-one is sourced from PubChem (CID 521240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).