4-methoxy-2-methylheptane-3,5-dione

C9H16O3 — CID 150194256

IUPAC4-methoxy-2-methylheptane-3,5-dione
SMILESCCC(=O)C(OC)C(=O)C(C)C
InChIInChI=1S/C9H16O3/c1-5-7(10)9(12-4)8(11)6(2)3/h6,9H,5H2,1-4H3
InChIKeyFOCHGQOTVWQZGC-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.21
Rot. Bonds5

About 4-methoxy-2-methylheptane-3,5-dione

4-methoxy-2-methylheptane-3,5-dione (PubChem CID 150194256) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-methoxy-2-methylheptane-3,5-dione.

Molecular Properties

Compound Name4-methoxy-2-methylheptane-3,5-dione
PubChem CID150194256
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-methoxy-2-methylheptane-3,5-dione
SMILESCCC(=O)C(OC)C(=O)C(C)C
InChIInChI=1S/C9H16O3/c1-5-7(10)9(12-4)8(11)6(2)3/h6,9H,5H2,1-4H3
InChIKeyFOCHGQOTVWQZGC-UHFFFAOYSA-N
XLogP1.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.21
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 4-methoxy-2-methylheptane-3,5-dione?
The IUPAC name of 4-methoxy-2-methylheptane-3,5-dione (CID 150194256) is 4-methoxy-2-methylheptane-3,5-dione.
What is the SMILES notation for 4-methoxy-2-methylheptane-3,5-dione?
The canonical SMILES for 4-methoxy-2-methylheptane-3,5-dione is CCC(=O)C(OC)C(=O)C(C)C.
What is the InChIKey of 4-methoxy-2-methylheptane-3,5-dione?
The InChIKey is FOCHGQOTVWQZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-7(10)9(12-4)8(11)6(2)3/h6,9H,5H2,1-4H3.
What are the key properties of 4-methoxy-2-methylheptane-3,5-dione?
4-methoxy-2-methylheptane-3,5-dione has a molecular weight of 172.22 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methylheptane-3,5-dione is sourced from PubChem (CID 150194256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).