1-methoxyheptane-2,5-dione

C8H14O3 — CID 12648673

IUPAC1-methoxyheptane-2,5-dione
SMILESCCC(=O)CCC(=O)COC
InChIInChI=1S/C8H14O3/c1-3-7(9)4-5-8(10)6-11-2/h3-6H2,1-2H3
InChIKeyOQHYRHQMKYDKQK-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.96
Rot. Bonds6

About 1-methoxyheptane-2,5-dione

1-methoxyheptane-2,5-dione (PubChem CID 12648673) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-methoxyheptane-2,5-dione.

Molecular Properties

Compound Name1-methoxyheptane-2,5-dione
PubChem CID12648673
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-methoxyheptane-2,5-dione
SMILESCCC(=O)CCC(=O)COC
InChIInChI=1S/C8H14O3/c1-3-7(9)4-5-8(10)6-11-2/h3-6H2,1-2H3
InChIKeyOQHYRHQMKYDKQK-UHFFFAOYSA-N
XLogP0.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxyheptane-2,5-dione?
The IUPAC name of 1-methoxyheptane-2,5-dione (CID 12648673) is 1-methoxyheptane-2,5-dione.
What is the SMILES notation for 1-methoxyheptane-2,5-dione?
The canonical SMILES for 1-methoxyheptane-2,5-dione is CCC(=O)CCC(=O)COC.
What is the InChIKey of 1-methoxyheptane-2,5-dione?
The InChIKey is OQHYRHQMKYDKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-7(9)4-5-8(10)6-11-2/h3-6H2,1-2H3.
What are the key properties of 1-methoxyheptane-2,5-dione?
1-methoxyheptane-2,5-dione has a molecular weight of 158.20 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyheptane-2,5-dione is sourced from PubChem (CID 12648673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).