4,7-dimethyloctan-2-one

C10H20O — CID 21437689

IUPAC4,7-dimethyloctan-2-one
SMILESCC(=O)CC(C)CCC(C)C
InChIInChI=1S/C10H20O/c1-8(2)5-6-9(3)7-10(4)11/h8-9H,5-7H2,1-4H3
InChIKeyIHWXNFSMZQWZHP-UHFFFAOYSA-N
MW156.27 g/mol
LogP3.04
Rot. Bonds5

About 4,7-dimethyloctan-2-one

4,7-dimethyloctan-2-one (PubChem CID 21437689) has the molecular formula C10H20O and a molecular weight of 156.27 g/mol. Its IUPAC name is 4,7-dimethyloctan-2-one.

Molecular Properties

Compound Name4,7-dimethyloctan-2-one
PubChem CID21437689
Molecular FormulaC10H20O
Molecular Weight156.27 g/mol
Exact Mass156.15
IUPAC Name4,7-dimethyloctan-2-one
SMILESCC(=O)CC(C)CCC(C)C
InChIInChI=1S/C10H20O/c1-8(2)5-6-9(3)7-10(4)11/h8-9H,5-7H2,1-4H3
InChIKeyIHWXNFSMZQWZHP-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,7-dimethylnonan-2-one
CID 87291820
ethane;4-methylheptan-2-one
CID 142986053
5-chloro-4-methylpentan-2-one
CID 55303169
2,5-dimethylhexyl acetate
CID 90020662
bis(cerium(3+));4-methylpentan-2-one;tris(oxygen(2-))
CID 158984879
methanol;4-methylpentan-2-one;hydrate
CID 87964162
4-methylpentan-2-one;propane
CID 22138072
4,8,8-trimethyldecan-2-one
CID 21437582
4-methyl-6-propylsulfonylhexan-2-one
CID 106732166
4-[bis(3-methylbutyl)amino]pentan-2-one
CID 107870497
bis(1-hydroxypropan-2-one);4-methylpentan-2-one
CID 88828646
4-methyl-5-(methylamino)pentan-2-one
CID 20632141

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyloctan-2-one?
The IUPAC name of 4,7-dimethyloctan-2-one (CID 21437689) is 4,7-dimethyloctan-2-one.
What is the SMILES notation for 4,7-dimethyloctan-2-one?
The canonical SMILES for 4,7-dimethyloctan-2-one is CC(=O)CC(C)CCC(C)C.
What is the InChIKey of 4,7-dimethyloctan-2-one?
The InChIKey is IHWXNFSMZQWZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O/c1-8(2)5-6-9(3)7-10(4)11/h8-9H,5-7H2,1-4H3.
What are the key properties of 4,7-dimethyloctan-2-one?
4,7-dimethyloctan-2-one has a molecular weight of 156.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyloctan-2-one is sourced from PubChem (CID 21437689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).