2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione

C15H28O2 — CID 19371370

IUPAC2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione
SMILESCCC(C)C(=O)C(CC(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C15H28O2/c1-8-11(4)13(16)12(9-10(2)3)14(17)15(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyLPTYFHQHAPKMHI-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.88
Rot. Bonds6

About 2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione

2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione (PubChem CID 19371370) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione.

Molecular Properties

Compound Name2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione
PubChem CID19371370
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione
SMILESCCC(C)C(=O)C(CC(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C15H28O2/c1-8-11(4)13(16)12(9-10(2)3)14(17)15(5,6)7/h10-12H,8-9H2,1-7H3
InChIKeyLPTYFHQHAPKMHI-UHFFFAOYSA-N
XLogP3.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione?
The IUPAC name of 2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione (CID 19371370) is 2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione.
What is the SMILES notation for 2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione?
The canonical SMILES for 2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione is CCC(C)C(=O)C(CC(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione?
The InChIKey is LPTYFHQHAPKMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-8-11(4)13(16)12(9-10(2)3)14(17)15(5,6)7/h10-12H,8-9H2,1-7H3.
What are the key properties of 2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione?
2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione has a molecular weight of 240.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione is sourced from PubChem (CID 19371370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).