3-methoxy-4,6-dimethylheptan-2-one

C10H20O2 — CID 87291252

IUPAC3-methoxy-4,6-dimethylheptan-2-one
SMILESCOC(C(C)=O)C(C)CC(C)C
InChIInChI=1S/C10H20O2/c1-7(2)6-8(3)10(12-5)9(4)11/h7-8,10H,6H2,1-5H3
InChIKeyPBSHOZSCOCSDTC-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.27
Rot. Bonds5

About 3-methoxy-4,6-dimethylheptan-2-one

3-methoxy-4,6-dimethylheptan-2-one (PubChem CID 87291252) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-methoxy-4,6-dimethylheptan-2-one.

Molecular Properties

Compound Name3-methoxy-4,6-dimethylheptan-2-one
PubChem CID87291252
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-methoxy-4,6-dimethylheptan-2-one
SMILESCOC(C(C)=O)C(C)CC(C)C
InChIInChI=1S/C10H20O2/c1-7(2)6-8(3)10(12-5)9(4)11/h7-8,10H,6H2,1-5H3
InChIKeyPBSHOZSCOCSDTC-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dimethoxyhexane-2,5-dione;molecular iodine
CID 162151114
CID 159429006
CID 159429006
3-methoxy-5,7-dimethyloctan-2-one
CID 87291206
(3R)-3,5-dimethylhexan-2-ol;propan-2-one
CID 143641671
4-methoxy-3,6-dimethylheptane-2,5-dione
CID 58201906
(3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one
CID 21307661
(2S)-2-methoxy-4-methylpentanoic acid
CID 89093087
(2S)-2-amino-3,5-dimethylhexanoic acid
CID 130519483
4-methoxy-5-methylheptan-3-one
CID 83225969
methyl N-(5-methyl-2-oxohexan-3-yl)carbamate
CID 76748029
4-methyl-2-phosphonooxypentanoic acid
CID 123780215
methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
CID 170849534

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4,6-dimethylheptan-2-one?
The IUPAC name of 3-methoxy-4,6-dimethylheptan-2-one (CID 87291252) is 3-methoxy-4,6-dimethylheptan-2-one.
What is the SMILES notation for 3-methoxy-4,6-dimethylheptan-2-one?
The canonical SMILES for 3-methoxy-4,6-dimethylheptan-2-one is COC(C(C)=O)C(C)CC(C)C.
What is the InChIKey of 3-methoxy-4,6-dimethylheptan-2-one?
The InChIKey is PBSHOZSCOCSDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-7(2)6-8(3)10(12-5)9(4)11/h7-8,10H,6H2,1-5H3.
What are the key properties of 3-methoxy-4,6-dimethylheptan-2-one?
3-methoxy-4,6-dimethylheptan-2-one has a molecular weight of 172.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4,6-dimethylheptan-2-one is sourced from PubChem (CID 87291252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).