5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione

C16H28O4 — CID 15210833

IUPAC5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione
SMILESCOC(C)(C)C(=O)C(CC(C)C(C)=O)C(=O)C(C)(C)C
InChIInChI=1S/C16H28O4/c1-10(11(2)17)9-12(13(18)15(3,4)5)14(19)16(6,7)20-8/h10,12H,9H2,1-8H3
InChIKeyMICTVMQWIVANEA-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.83
Rot. Bonds7

About 5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione

5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione (PubChem CID 15210833) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione
PubChem CID15210833
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione
SMILESCOC(C)(C)C(=O)C(CC(C)C(C)=O)C(=O)C(C)(C)C
InChIInChI=1S/C16H28O4/c1-10(11(2)17)9-12(13(18)15(3,4)5)14(19)16(6,7)20-8/h10,12H,9H2,1-8H3
InChIKeyMICTVMQWIVANEA-UHFFFAOYSA-N
XLogP2.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione?
The IUPAC name of 5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione (CID 15210833) is 5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione.
What is the SMILES notation for 5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione?
The canonical SMILES for 5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione is COC(C)(C)C(=O)C(CC(C)C(C)=O)C(=O)C(C)(C)C.
What is the InChIKey of 5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione?
The InChIKey is MICTVMQWIVANEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-10(11(2)17)9-12(13(18)15(3,4)5)14(19)16(6,7)20-8/h10,12H,9H2,1-8H3.
What are the key properties of 5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione?
5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione has a molecular weight of 284.40 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoyl)-7-methoxy-3,7-dimethyloctane-2,6-dione is sourced from PubChem (CID 15210833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).