5-(3,5-dimethylphenyl)heptan-2-one

C15H22O — CID 83922345

IUPAC5-(3,5-dimethylphenyl)heptan-2-one
SMILESCCC(CCC(C)=O)c1cc(C)cc(C)c1
InChIInChI=1S/C15H22O/c1-5-14(7-6-13(4)16)15-9-11(2)8-12(3)10-15/h8-10,14H,5-7H2,1-4H3
InChIKeyAMWITGXFSXBWES-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.17
Rot. Bonds5

About 5-(3,5-dimethylphenyl)heptan-2-one

5-(3,5-dimethylphenyl)heptan-2-one (PubChem CID 83922345) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 5-(3,5-dimethylphenyl)heptan-2-one.

Molecular Properties

Compound Name5-(3,5-dimethylphenyl)heptan-2-one
PubChem CID83922345
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name5-(3,5-dimethylphenyl)heptan-2-one
SMILESCCC(CCC(C)=O)c1cc(C)cc(C)c1
InChIInChI=1S/C15H22O/c1-5-14(7-6-13(4)16)15-9-11(2)8-12(3)10-15/h8-10,14H,5-7H2,1-4H3
InChIKeyAMWITGXFSXBWES-UHFFFAOYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenyl)heptan-2-one?
The IUPAC name of 5-(3,5-dimethylphenyl)heptan-2-one (CID 83922345) is 5-(3,5-dimethylphenyl)heptan-2-one.
What is the SMILES notation for 5-(3,5-dimethylphenyl)heptan-2-one?
The canonical SMILES for 5-(3,5-dimethylphenyl)heptan-2-one is CCC(CCC(C)=O)c1cc(C)cc(C)c1.
What is the InChIKey of 5-(3,5-dimethylphenyl)heptan-2-one?
The InChIKey is AMWITGXFSXBWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-5-14(7-6-13(4)16)15-9-11(2)8-12(3)10-15/h8-10,14H,5-7H2,1-4H3.
What are the key properties of 5-(3,5-dimethylphenyl)heptan-2-one?
5-(3,5-dimethylphenyl)heptan-2-one has a molecular weight of 218.34 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenyl)heptan-2-one is sourced from PubChem (CID 83922345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).