(3,5-dimethoxy-2,4-dimethyl-6-oxohexyl) 2,2-dimethylpropanoate

C15H28O5 — CID 123369558

IUPAC(3,5-dimethoxy-2,4-dimethyl-6-oxohexyl) 2,2-dimethylpropanoate
SMILESCOC(C=O)C(C)C(OC)C(C)COC(=O)C(C)(C)C
InChIInChI=1S/C15H28O5/c1-10(9-20-14(17)15(3,4)5)13(19-7)11(2)12(8-16)18-6/h8,10-13H,9H2,1-7H3
InChIKeyOADRCEYBSLHGHK-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.08
Rot. Bonds8

About (3,5-dimethoxy-2,4-dimethyl-6-oxohexyl) 2,2-dimethylpropanoate

(3,5-dimethoxy-2,4-dimethyl-6-oxohexyl) 2,2-dimethylpropanoate (PubChem CID 123369558) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is (3,5-dimethoxy-2,4-dimethyl-6-oxohexyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3,5-dimethoxy-2,4-dimethyl-6-oxohexyl) 2,2-dimethylpropanoate
PubChem CID123369558
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name(3,5-dimethoxy-2,4-dimethyl-6-oxohexyl) 2,2-dimethylpropanoate
SMILESCOC(C=O)C(C)C(OC)C(C)COC(=O)C(C)(C)C
InChIInChI=1S/C15H28O5/c1-10(9-20-14(17)15(3,4)5)13(19-7)11(2)12(8-16)18-6/h8,10-13H,9H2,1-7H3
InChIKeyOADRCEYBSLHGHK-UHFFFAOYSA-N
XLogP2.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxy-2,4-dimethyl-6-oxohexyl) 2,2-dimethylpropanoate?
The IUPAC name of (3,5-dimethoxy-2,4-dimethyl-6-oxohexyl) 2,2-dimethylpropanoate (CID 123369558) is (3,5-dimethoxy-2,4-dimethyl-6-oxohexyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3,5-dimethoxy-2,4-dimethyl-6-oxohexyl) 2,2-dimethylpropanoate?
The canonical SMILES for (3,5-dimethoxy-2,4-dimethyl-6-oxohexyl) 2,2-dimethylpropanoate is COC(C=O)C(C)C(OC)C(C)COC(=O)C(C)(C)C.
What is the InChIKey of (3,5-dimethoxy-2,4-dimethyl-6-oxohexyl) 2,2-dimethylpropanoate?
The InChIKey is OADRCEYBSLHGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5/c1-10(9-20-14(17)15(3,4)5)13(19-7)11(2)12(8-16)18-6/h8,10-13H,9H2,1-7H3.
What are the key properties of (3,5-dimethoxy-2,4-dimethyl-6-oxohexyl) 2,2-dimethylpropanoate?
(3,5-dimethoxy-2,4-dimethyl-6-oxohexyl) 2,2-dimethylpropanoate has a molecular weight of 288.38 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxy-2,4-dimethyl-6-oxohexyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 123369558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).