3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one

C13H20O2 — CID 176775019

IUPAC3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one
SMILESCC(C)Cc1cc(CC(=O)C(C)C)co1
InChIInChI=1S/C13H20O2/c1-9(2)5-12-6-11(8-15-12)7-13(14)10(3)4/h6,8-10H,5,7H2,1-4H3
InChIKeyAKZQJBCVZXZWRK-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.25
Rot. Bonds5

About 3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one

3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one (PubChem CID 176775019) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one
PubChem CID176775019
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one
SMILESCC(C)Cc1cc(CC(=O)C(C)C)co1
InChIInChI=1S/C13H20O2/c1-9(2)5-12-6-11(8-15-12)7-13(14)10(3)4/h6,8-10H,5,7H2,1-4H3
InChIKeyAKZQJBCVZXZWRK-UHFFFAOYSA-N
XLogP3.25
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one (CID 176775019) is 3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one is CC(C)Cc1cc(CC(=O)C(C)C)co1.
What is the InChIKey of 3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one?
The InChIKey is AKZQJBCVZXZWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-9(2)5-12-6-11(8-15-12)7-13(14)10(3)4/h6,8-10H,5,7H2,1-4H3.
What are the key properties of 3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one?
3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[5-(2-methylpropyl)furan-3-yl]butan-2-one is sourced from PubChem (CID 176775019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).