3-methyl-1-(5-methylfuran-2-yl)pentan-1-one

C11H16O2 — CID 114874036

IUPAC3-methyl-1-(5-methylfuran-2-yl)pentan-1-one
SMILESCCC(C)CC(=O)c1ccc(C)o1
InChIInChI=1S/C11H16O2/c1-4-8(2)7-10(12)11-6-5-9(3)13-11/h5-6,8H,4,7H2,1-3H3
InChIKeyRPAYSAKRYCXVTA-UHFFFAOYSA-N
MW180.25 g/mol
LogP3.21
Rot. Bonds4

About 3-methyl-1-(5-methylfuran-2-yl)pentan-1-one

3-methyl-1-(5-methylfuran-2-yl)pentan-1-one (PubChem CID 114874036) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-methyl-1-(5-methylfuran-2-yl)pentan-1-one.

Molecular Properties

Compound Name3-methyl-1-(5-methylfuran-2-yl)pentan-1-one
PubChem CID114874036
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-methyl-1-(5-methylfuran-2-yl)pentan-1-one
SMILESCCC(C)CC(=O)c1ccc(C)o1
InChIInChI=1S/C11H16O2/c1-4-8(2)7-10(12)11-6-5-9(3)13-11/h5-6,8H,4,7H2,1-3H3
InChIKeyRPAYSAKRYCXVTA-UHFFFAOYSA-N
XLogP3.21
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 53.21
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-methylfuran-2-yl)pentan-1-one?
The IUPAC name of 3-methyl-1-(5-methylfuran-2-yl)pentan-1-one (CID 114874036) is 3-methyl-1-(5-methylfuran-2-yl)pentan-1-one.
What is the SMILES notation for 3-methyl-1-(5-methylfuran-2-yl)pentan-1-one?
The canonical SMILES for 3-methyl-1-(5-methylfuran-2-yl)pentan-1-one is CCC(C)CC(=O)c1ccc(C)o1.
What is the InChIKey of 3-methyl-1-(5-methylfuran-2-yl)pentan-1-one?
The InChIKey is RPAYSAKRYCXVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-8(2)7-10(12)11-6-5-9(3)13-11/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 3-methyl-1-(5-methylfuran-2-yl)pentan-1-one?
3-methyl-1-(5-methylfuran-2-yl)pentan-1-one has a molecular weight of 180.25 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-methylfuran-2-yl)pentan-1-one is sourced from PubChem (CID 114874036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).