1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one

C17H26O — CID 54101343

IUPAC1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one
SMILESCc1ccc(C)c(CC(=O)CCC(C)C(C)C)c1
InChIInChI=1S/C17H26O/c1-12(2)14(4)8-9-17(18)11-16-10-13(3)6-7-15(16)5/h6-7,10,12,14H,8-9,11H2,1-5H3
InChIKeyNASFEBSZOFPCNO-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.49
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one

1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one (PubChem CID 54101343) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one
PubChem CID54101343
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one
SMILESCc1ccc(C)c(CC(=O)CCC(C)C(C)C)c1
InChIInChI=1S/C17H26O/c1-12(2)14(4)8-9-17(18)11-16-10-13(3)6-7-15(16)5/h6-7,10,12,14H,8-9,11H2,1-5H3
InChIKeyNASFEBSZOFPCNO-UHFFFAOYSA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one?
The IUPAC name of 1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one (CID 54101343) is 1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one is Cc1ccc(C)c(CC(=O)CCC(C)C(C)C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one?
The InChIKey is NASFEBSZOFPCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-12(2)14(4)8-9-17(18)11-16-10-13(3)6-7-15(16)5/h6-7,10,12,14H,8-9,11H2,1-5H3.
What are the key properties of 1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one?
1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one has a molecular weight of 246.39 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-5,6-dimethylheptan-2-one is sourced from PubChem (CID 54101343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).