6-methoxy-4,5-dimethylhexan-3-one

C9H18O2 — CID 79416996

IUPAC6-methoxy-4,5-dimethylhexan-3-one
SMILESCCC(=O)C(C)C(C)COC
InChIInChI=1S/C9H18O2/c1-5-9(10)8(3)7(2)6-11-4/h7-8H,5-6H2,1-4H3
InChIKeySCDZBPAPMDNDLN-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.88
Rot. Bonds5

About 6-methoxy-4,5-dimethylhexan-3-one

6-methoxy-4,5-dimethylhexan-3-one (PubChem CID 79416996) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 6-methoxy-4,5-dimethylhexan-3-one.

Molecular Properties

Compound Name6-methoxy-4,5-dimethylhexan-3-one
PubChem CID79416996
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name6-methoxy-4,5-dimethylhexan-3-one
SMILESCCC(=O)C(C)C(C)COC
InChIInChI=1S/C9H18O2/c1-5-9(10)8(3)7(2)6-11-4/h7-8H,5-6H2,1-4H3
InChIKeySCDZBPAPMDNDLN-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-2,3-dimethylbutanoic acid
CID 79418013
4,5-dimethyloctan-3-one
CID 107895813
4-methoxy-5-methylheptan-3-one
CID 83225969
4,5,6-trimethylheptan-3-one
CID 123222791
7-methoxy-4-methylheptan-3-one
CID 63548280
4-methoxy-2,3-dimethyl-1-phenylbutan-1-one
CID 104845056
[(3S,4S)-2,4-dimethyl-5-oxoheptan-3-yl] methyl carbonate
CID 10775098
[(2R,3S)-3-methyl-4-oxohexan-2-yl] acetate
CID 10931886
4,5,6-trimethylnonan-3-one
CID 142120901
(4R,5S)-5-hydroxy-4-methylheptan-3-one
CID 10986363
(4S,5R,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one
CID 102183052
1,2-dimethoxypropane;ethyl propanoate
CID 160979574

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4,5-dimethylhexan-3-one?
The IUPAC name of 6-methoxy-4,5-dimethylhexan-3-one (CID 79416996) is 6-methoxy-4,5-dimethylhexan-3-one.
What is the SMILES notation for 6-methoxy-4,5-dimethylhexan-3-one?
The canonical SMILES for 6-methoxy-4,5-dimethylhexan-3-one is CCC(=O)C(C)C(C)COC.
What is the InChIKey of 6-methoxy-4,5-dimethylhexan-3-one?
The InChIKey is SCDZBPAPMDNDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-9(10)8(3)7(2)6-11-4/h7-8H,5-6H2,1-4H3.
What are the key properties of 6-methoxy-4,5-dimethylhexan-3-one?
6-methoxy-4,5-dimethylhexan-3-one has a molecular weight of 158.24 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4,5-dimethylhexan-3-one is sourced from PubChem (CID 79416996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).