6-(2,5-dimethylheptyl)-3-methylpyran-2-one

C15H24O2 — CID 91750804

IUPAC6-(2,5-dimethylheptyl)-3-methylpyran-2-one
SMILESCCC(C)CCC(C)Cc1ccc(C)c(=O)o1
InChIInChI=1S/C15H24O2/c1-5-11(2)6-7-12(3)10-14-9-8-13(4)15(16)17-14/h8-9,11-12H,5-7,10H2,1-4H3
InChIKeyXBJHSMUZOJJYBO-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.95
Rot. Bonds6

About 6-(2,5-dimethylheptyl)-3-methylpyran-2-one

6-(2,5-dimethylheptyl)-3-methylpyran-2-one (PubChem CID 91750804) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 6-(2,5-dimethylheptyl)-3-methylpyran-2-one.

Molecular Properties

Compound Name6-(2,5-dimethylheptyl)-3-methylpyran-2-one
PubChem CID91750804
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name6-(2,5-dimethylheptyl)-3-methylpyran-2-one
SMILESCCC(C)CCC(C)Cc1ccc(C)c(=O)o1
InChIInChI=1S/C15H24O2/c1-5-11(2)6-7-12(3)10-14-9-8-13(4)15(16)17-14/h8-9,11-12H,5-7,10H2,1-4H3
InChIKeyXBJHSMUZOJJYBO-UHFFFAOYSA-N
XLogP3.95
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylheptyl)-3-methylpyran-2-one?
The IUPAC name of 6-(2,5-dimethylheptyl)-3-methylpyran-2-one (CID 91750804) is 6-(2,5-dimethylheptyl)-3-methylpyran-2-one.
What is the SMILES notation for 6-(2,5-dimethylheptyl)-3-methylpyran-2-one?
The canonical SMILES for 6-(2,5-dimethylheptyl)-3-methylpyran-2-one is CCC(C)CCC(C)Cc1ccc(C)c(=O)o1.
What is the InChIKey of 6-(2,5-dimethylheptyl)-3-methylpyran-2-one?
The InChIKey is XBJHSMUZOJJYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-11(2)6-7-12(3)10-14-9-8-13(4)15(16)17-14/h8-9,11-12H,5-7,10H2,1-4H3.
What are the key properties of 6-(2,5-dimethylheptyl)-3-methylpyran-2-one?
6-(2,5-dimethylheptyl)-3-methylpyran-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylheptyl)-3-methylpyran-2-one is sourced from PubChem (CID 91750804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).