2-methoxy-7-methyloctane-3,5-dione

C10H18O3 — CID 24987129

IUPAC2-methoxy-7-methyloctane-3,5-dione
SMILESCOC(C)C(=O)CC(=O)CC(C)C
InChIInChI=1S/C10H18O3/c1-7(2)5-9(11)6-10(12)8(3)13-4/h7-8H,5-6H2,1-4H3
InChIKeyHHJWJMMVEURVQX-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.60
Rot. Bonds6

About 2-methoxy-7-methyloctane-3,5-dione

2-methoxy-7-methyloctane-3,5-dione (PubChem CID 24987129) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-methoxy-7-methyloctane-3,5-dione.

Molecular Properties

Compound Name2-methoxy-7-methyloctane-3,5-dione
PubChem CID24987129
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-methoxy-7-methyloctane-3,5-dione
SMILESCOC(C)C(=O)CC(=O)CC(C)C
InChIInChI=1S/C10H18O3/c1-7(2)5-9(11)6-10(12)8(3)13-4/h7-8H,5-6H2,1-4H3
InChIKeyHHJWJMMVEURVQX-UHFFFAOYSA-N
XLogP1.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-7-methyloctane-3,5-dione?
The IUPAC name of 2-methoxy-7-methyloctane-3,5-dione (CID 24987129) is 2-methoxy-7-methyloctane-3,5-dione.
What is the SMILES notation for 2-methoxy-7-methyloctane-3,5-dione?
The canonical SMILES for 2-methoxy-7-methyloctane-3,5-dione is COC(C)C(=O)CC(=O)CC(C)C.
What is the InChIKey of 2-methoxy-7-methyloctane-3,5-dione?
The InChIKey is HHJWJMMVEURVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(2)5-9(11)6-10(12)8(3)13-4/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-methoxy-7-methyloctane-3,5-dione?
2-methoxy-7-methyloctane-3,5-dione has a molecular weight of 186.25 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-7-methyloctane-3,5-dione is sourced from PubChem (CID 24987129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).