2,6-dimethylheptan-4-one;5-methylheptan-3-one

C17H34O2 — CID 162014497

IUPAC2,6-dimethylheptan-4-one;5-methylheptan-3-one
SMILESCC(C)CC(=O)CC(C)C.CCC(=O)CC(C)CC
InChIInChI=1S/C9H18O.C8H16O/c1-7(2)5-9(10)6-8(3)4;1-4-7(3)6-8(9)5-2/h7-8H,5-6H2,1-4H3;7H,4-6H2,1-3H3
InChIKeyYTXMJEXLUUZVKS-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.05
Rot. Bonds8

About 2,6-dimethylheptan-4-one;5-methylheptan-3-one

2,6-dimethylheptan-4-one;5-methylheptan-3-one (PubChem CID 162014497) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 2,6-dimethylheptan-4-one;5-methylheptan-3-one.

Molecular Properties

Compound Name2,6-dimethylheptan-4-one;5-methylheptan-3-one
PubChem CID162014497
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Name2,6-dimethylheptan-4-one;5-methylheptan-3-one
SMILESCC(C)CC(=O)CC(C)C.CCC(=O)CC(C)CC
InChIInChI=1S/C9H18O.C8H16O/c1-7(2)5-9(10)6-8(3)4;1-4-7(3)6-8(9)5-2/h7-8H,5-6H2,1-4H3;7H,4-6H2,1-3H3
InChIKeyYTXMJEXLUUZVKS-UHFFFAOYSA-N
XLogP5.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-5-methylheptan-3-one
CID 6566014
5-methylnonane-3,7-dione
CID 58421184
1-hydroxy-2,6-dimethylheptan-4-one
CID 157270370
chloromethane;2,6-dimethylheptan-4-one
CID 174654113
7-(aminomethyl)-3,9-dimethyldecan-5-one
CID 116576821
8-ethyl-5,10-dimethyldodecane-3,7-dione
CID 123280162
acetic acid;2,6-dimethylheptan-4-one
CID 135383464
4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one
CID 65135210
1-methoxy-4-methylhexan-2-one
CID 62619896
2-methylbutane;5-methylhexan-3-one;methyl 3-methylbutanimidate
CID 158794744
4-methylpentan-2-one;propane
CID 22138072
1-amino-7-methylnonan-5-one
CID 116571906

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-4-one;5-methylheptan-3-one?
The IUPAC name of 2,6-dimethylheptan-4-one;5-methylheptan-3-one (CID 162014497) is 2,6-dimethylheptan-4-one;5-methylheptan-3-one.
What is the SMILES notation for 2,6-dimethylheptan-4-one;5-methylheptan-3-one?
The canonical SMILES for 2,6-dimethylheptan-4-one;5-methylheptan-3-one is CC(C)CC(=O)CC(C)C.CCC(=O)CC(C)CC.
What is the InChIKey of 2,6-dimethylheptan-4-one;5-methylheptan-3-one?
The InChIKey is YTXMJEXLUUZVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C8H16O/c1-7(2)5-9(10)6-8(3)4;1-4-7(3)6-8(9)5-2/h7-8H,5-6H2,1-4H3;7H,4-6H2,1-3H3.
What are the key properties of 2,6-dimethylheptan-4-one;5-methylheptan-3-one?
2,6-dimethylheptan-4-one;5-methylheptan-3-one has a molecular weight of 270.46 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptan-4-one;5-methylheptan-3-one is sourced from PubChem (CID 162014497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).