6-methyl-6-(5-methylfuran-2-yl)heptan-2-one

C13H20O2 — CID 579180

IUPAC6-methyl-6-(5-methylfuran-2-yl)heptan-2-one
SMILESCC(=O)CCCC(C)(C)c1ccc(C)o1
InChIInChI=1S/C13H20O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h7-8H,5-6,9H2,1-4H3
InChIKeyCQPPRTJQWXGAGK-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.62
Rot. Bonds5

About 6-methyl-6-(5-methylfuran-2-yl)heptan-2-one

6-methyl-6-(5-methylfuran-2-yl)heptan-2-one (PubChem CID 579180) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 6-methyl-6-(5-methylfuran-2-yl)heptan-2-one.

Molecular Properties

Compound Name6-methyl-6-(5-methylfuran-2-yl)heptan-2-one
PubChem CID579180
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name6-methyl-6-(5-methylfuran-2-yl)heptan-2-one
SMILESCC(=O)CCCC(C)(C)c1ccc(C)o1
InChIInChI=1S/C13H20O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h7-8H,5-6,9H2,1-4H3
InChIKeyCQPPRTJQWXGAGK-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-(5-methylfuran-2-yl)heptan-2-one?
The IUPAC name of 6-methyl-6-(5-methylfuran-2-yl)heptan-2-one (CID 579180) is 6-methyl-6-(5-methylfuran-2-yl)heptan-2-one.
What is the SMILES notation for 6-methyl-6-(5-methylfuran-2-yl)heptan-2-one?
The canonical SMILES for 6-methyl-6-(5-methylfuran-2-yl)heptan-2-one is CC(=O)CCCC(C)(C)c1ccc(C)o1.
What is the InChIKey of 6-methyl-6-(5-methylfuran-2-yl)heptan-2-one?
The InChIKey is CQPPRTJQWXGAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(14)6-5-9-13(3,4)12-8-7-11(2)15-12/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 6-methyl-6-(5-methylfuran-2-yl)heptan-2-one?
6-methyl-6-(5-methylfuran-2-yl)heptan-2-one has a molecular weight of 208.30 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-(5-methylfuran-2-yl)heptan-2-one is sourced from PubChem (CID 579180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).