4-methoxy-3,6-dimethylheptane-2,5-dione

C10H18O3 — CID 58201906

IUPAC4-methoxy-3,6-dimethylheptane-2,5-dione
SMILESCOC(C(=O)C(C)C)C(C)C(C)=O
InChIInChI=1S/C10H18O3/c1-6(2)9(12)10(13-5)7(3)8(4)11/h6-7,10H,1-5H3
InChIKeyUKYWRADFWOTRPC-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.45
Rot. Bonds5

About 4-methoxy-3,6-dimethylheptane-2,5-dione

4-methoxy-3,6-dimethylheptane-2,5-dione (PubChem CID 58201906) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-methoxy-3,6-dimethylheptane-2,5-dione.

Molecular Properties

Compound Name4-methoxy-3,6-dimethylheptane-2,5-dione
PubChem CID58201906
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name4-methoxy-3,6-dimethylheptane-2,5-dione
SMILESCOC(C(=O)C(C)C)C(C)C(C)=O
InChIInChI=1S/C10H18O3/c1-6(2)9(12)10(13-5)7(3)8(4)11/h6-7,10H,1-5H3
InChIKeyUKYWRADFWOTRPC-UHFFFAOYSA-N
XLogP1.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethoxyhexane-2,5-dione;molecular iodine
CID 162151114
3-methoxy-4,6-dimethylheptan-2-one
CID 87291252
4-methoxy-3,5-dimethylhexan-2-one
CID 58201940
acetic acid;2,4-dimethylpentan-3-one
CID 87250045
3-(bromomethoxy)-4-methylhexane-2,5-dione
CID 20681290
3,4-dimethylpentan-2-one;sulfane
CID 158809949
bis(3-[dimethoxy(methyl)silyl]-5-methylhexane-2,4-dione);platinum(2+)
CID 175720802
methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
CID 170849534
methyl 3,5-dimethoxy-2-methyl-4-oxopentanoate
CID 59877554
lithium;hydride;3-methylbutan-2-one
CID 173095274
3-hydroxy-4-methoxypentan-2-one
CID 100919894
2,3-dimethyl-4-oxopentanoic acid
CID 15560603

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,6-dimethylheptane-2,5-dione?
The IUPAC name of 4-methoxy-3,6-dimethylheptane-2,5-dione (CID 58201906) is 4-methoxy-3,6-dimethylheptane-2,5-dione.
What is the SMILES notation for 4-methoxy-3,6-dimethylheptane-2,5-dione?
The canonical SMILES for 4-methoxy-3,6-dimethylheptane-2,5-dione is COC(C(=O)C(C)C)C(C)C(C)=O.
What is the InChIKey of 4-methoxy-3,6-dimethylheptane-2,5-dione?
The InChIKey is UKYWRADFWOTRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-6(2)9(12)10(13-5)7(3)8(4)11/h6-7,10H,1-5H3.
What are the key properties of 4-methoxy-3,6-dimethylheptane-2,5-dione?
4-methoxy-3,6-dimethylheptane-2,5-dione has a molecular weight of 186.25 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,6-dimethylheptane-2,5-dione is sourced from PubChem (CID 58201906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).