2,6-dimethylheptane;2,7-dimethyloctan-3-one

C19H40O — CID 161345057

IUPAC2,6-dimethylheptane;2,7-dimethyloctan-3-one
SMILESCC(C)CCCC(=O)C(C)C.CC(C)CCCC(C)C
InChIInChI=1S/C10H20O.C9H20/c1-8(2)6-5-7-10(11)9(3)4;1-8(2)6-5-7-9(3)4/h8-9H,5-7H2,1-4H3;8-9H,5-7H2,1-4H3
InChIKeyVNEJKDWGKFWZJU-UHFFFAOYSA-N
MW284.53 g/mol
LogP6.51
Rot. Bonds9

About 2,6-dimethylheptane;2,7-dimethyloctan-3-one

2,6-dimethylheptane;2,7-dimethyloctan-3-one (PubChem CID 161345057) has the molecular formula C19H40O and a molecular weight of 284.53 g/mol. Its IUPAC name is 2,6-dimethylheptane;2,7-dimethyloctan-3-one.

Molecular Properties

Compound Name2,6-dimethylheptane;2,7-dimethyloctan-3-one
PubChem CID161345057
Molecular FormulaC19H40O
Molecular Weight284.53 g/mol
Exact Mass284.31
IUPAC Name2,6-dimethylheptane;2,7-dimethyloctan-3-one
SMILESCC(C)CCCC(=O)C(C)C.CC(C)CCCC(C)C
InChIInChI=1S/C10H20O.C9H20/c1-8(2)6-5-7-10(11)9(3)4;1-8(2)6-5-7-9(3)4/h8-9H,5-7H2,1-4H3;8-9H,5-7H2,1-4H3
InChIKeyVNEJKDWGKFWZJU-UHFFFAOYSA-N
XLogP6.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.53
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptane;2,7-dimethyloctan-3-one?
The IUPAC name of 2,6-dimethylheptane;2,7-dimethyloctan-3-one (CID 161345057) is 2,6-dimethylheptane;2,7-dimethyloctan-3-one.
What is the SMILES notation for 2,6-dimethylheptane;2,7-dimethyloctan-3-one?
The canonical SMILES for 2,6-dimethylheptane;2,7-dimethyloctan-3-one is CC(C)CCCC(=O)C(C)C.CC(C)CCCC(C)C.
What is the InChIKey of 2,6-dimethylheptane;2,7-dimethyloctan-3-one?
The InChIKey is VNEJKDWGKFWZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C9H20/c1-8(2)6-5-7-10(11)9(3)4;1-8(2)6-5-7-9(3)4/h8-9H,5-7H2,1-4H3;8-9H,5-7H2,1-4H3.
What are the key properties of 2,6-dimethylheptane;2,7-dimethyloctan-3-one?
2,6-dimethylheptane;2,7-dimethyloctan-3-one has a molecular weight of 284.53 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptane;2,7-dimethyloctan-3-one is sourced from PubChem (CID 161345057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).