2,6-dimethylheptan-4-one;5-methylhexan-2-one

C16H32O2 — CID 88697321

IUPAC2,6-dimethylheptan-4-one;5-methylhexan-2-one
SMILESCC(=O)CCC(C)C.CC(C)CC(=O)CC(C)C
InChIInChI=1S/C9H18O.C7H14O/c1-7(2)5-9(10)6-8(3)4;1-6(2)4-5-7(3)8/h7-8H,5-6H2,1-4H3;6H,4-5H2,1-3H3
InChIKeyLJTDTYBESQFDLR-UHFFFAOYSA-N
MW256.43 g/mol
LogP4.66
Rot. Bonds7

About 2,6-dimethylheptan-4-one;5-methylhexan-2-one

2,6-dimethylheptan-4-one;5-methylhexan-2-one (PubChem CID 88697321) has the molecular formula C16H32O2 and a molecular weight of 256.43 g/mol. Its IUPAC name is 2,6-dimethylheptan-4-one;5-methylhexan-2-one.

Molecular Properties

Compound Name2,6-dimethylheptan-4-one;5-methylhexan-2-one
PubChem CID88697321
Molecular FormulaC16H32O2
Molecular Weight256.43 g/mol
Exact Mass256.24
IUPAC Name2,6-dimethylheptan-4-one;5-methylhexan-2-one
SMILESCC(=O)CCC(C)C.CC(C)CC(=O)CC(C)C
InChIInChI=1S/C9H18O.C7H14O/c1-7(2)5-9(10)6-8(3)4;1-6(2)4-5-7(3)8/h7-8H,5-6H2,1-4H3;6H,4-5H2,1-3H3
InChIKeyLJTDTYBESQFDLR-UHFFFAOYSA-N
XLogP4.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

acetic acid;2,6-dimethylheptan-4-one
CID 135383464
2,9-dimethyldecane-4,6-dione
CID 152780076
chloromethane;2,6-dimethylheptan-4-one
CID 174654113
4-methylpentan-2-one;propane
CID 22138072
(5S)-5-hydroxyhexan-2-one
CID 11491928
18-methylnonadecan-2-one
CID 90921447
8-methylnonan-2-one
CID 528744
14-methylpentadecane-2,8-dione
CID 159096890
2,9-dimethyldecan-4-one;2,6-dimethylheptan-4-one;2,5-dimethylhexan-3-one;2,8-dimethylnonan-4-one;2,7-dimethyloctan-4-one;2,10-dimethylundecan-4-one
CID 161019744
(4S)-4-deuterio-5-methylhexan-2-one;(4R)-4-deuterio-5-methylhexan-2-one;4-deuterio-5-methylhexan-2-one;tris(5-methylhexan-2-one);tris(3,3,4,4-tetradeuterio-5-methylhexan-2-one)
CID 159540078
5-methyl-1-(3-methylbutoxy)hexan-3-one
CID 114998670
2-amino-7-methyloctan-4-one
CID 116555796

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-4-one;5-methylhexan-2-one?
The IUPAC name of 2,6-dimethylheptan-4-one;5-methylhexan-2-one (CID 88697321) is 2,6-dimethylheptan-4-one;5-methylhexan-2-one.
What is the SMILES notation for 2,6-dimethylheptan-4-one;5-methylhexan-2-one?
The canonical SMILES for 2,6-dimethylheptan-4-one;5-methylhexan-2-one is CC(=O)CCC(C)C.CC(C)CC(=O)CC(C)C.
What is the InChIKey of 2,6-dimethylheptan-4-one;5-methylhexan-2-one?
The InChIKey is LJTDTYBESQFDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C7H14O/c1-7(2)5-9(10)6-8(3)4;1-6(2)4-5-7(3)8/h7-8H,5-6H2,1-4H3;6H,4-5H2,1-3H3.
What are the key properties of 2,6-dimethylheptan-4-one;5-methylhexan-2-one?
2,6-dimethylheptan-4-one;5-methylhexan-2-one has a molecular weight of 256.43 g/mol, XLogP of 4.66, 7 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-methylhexan-2-one is sourced from PubChem (CID 88697321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).