2-(3-methylhexa-1,5-dien-3-yloxy)propyl 2-methyl-2-[2-methyl-3-(2,2,2-trifluoroacetyl)oxypropoxy]propanoate

C20H31F3O6 — CID 90855091

IUPAC2-(3-methylhexa-1,5-dien-3-yloxy)propyl 2-methyl-2-[2-methyl-3-(2,2,2-trifluoroacetyl)oxypropoxy]propanoate
SMILESC=CCC(C)(C=C)OC(C)COC(=O)C(C)(C)OCC(C)COC(=O)C(F)(F)F
InChIInChI=1S/C20H31F3O6/c1-8-10-19(7,9-2)29-15(4)13-27-16(24)18(5,6)28-12-14(3)11-26-17(25)20(21,22)23/h8-9,14-15H,1-2,10-13H2,3-7H3
InChIKeyJHFHJZGNUXQKKY-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.99
Rot. Bonds13

About 2-(3-methylhexa-1,5-dien-3-yloxy)propyl 2-methyl-2-[2-methyl-3-(2,2,2-trifluoroacetyl)oxypropoxy]propanoate

2-(3-methylhexa-1,5-dien-3-yloxy)propyl 2-methyl-2-[2-methyl-3-(2,2,2-trifluoroacetyl)oxypropoxy]propanoate (PubChem CID 90855091) has the molecular formula C20H31F3O6 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-(3-methylhexa-1,5-dien-3-yloxy)propyl 2-methyl-2-[2-methyl-3-(2,2,2-trifluoroacetyl)oxypropoxy]propanoate.

Molecular Properties

Compound Name2-(3-methylhexa-1,5-dien-3-yloxy)propyl 2-methyl-2-[2-methyl-3-(2,2,2-trifluoroacetyl)oxypropoxy]propanoate
PubChem CID90855091
Molecular FormulaC20H31F3O6
Molecular Weight424.46 g/mol
Exact Mass424.21
IUPAC Name2-(3-methylhexa-1,5-dien-3-yloxy)propyl 2-methyl-2-[2-methyl-3-(2,2,2-trifluoroacetyl)oxypropoxy]propanoate
SMILESC=CCC(C)(C=C)OC(C)COC(=O)C(C)(C)OCC(C)COC(=O)C(F)(F)F
InChIInChI=1S/C20H31F3O6/c1-8-10-19(7,9-2)29-15(4)13-27-16(24)18(5,6)28-12-14(3)11-26-17(25)20(21,22)23/h8-9,14-15H,1-2,10-13H2,3-7H3
InChIKeyJHFHJZGNUXQKKY-UHFFFAOYSA-N
XLogP3.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylhexa-1,5-dien-3-yloxy)propyl 2-methyl-2-[2-methyl-3-(2,2,2-trifluoroacetyl)oxypropoxy]propanoate?
The IUPAC name of 2-(3-methylhexa-1,5-dien-3-yloxy)propyl 2-methyl-2-[2-methyl-3-(2,2,2-trifluoroacetyl)oxypropoxy]propanoate (CID 90855091) is 2-(3-methylhexa-1,5-dien-3-yloxy)propyl 2-methyl-2-[2-methyl-3-(2,2,2-trifluoroacetyl)oxypropoxy]propanoate.
What is the SMILES notation for 2-(3-methylhexa-1,5-dien-3-yloxy)propyl 2-methyl-2-[2-methyl-3-(2,2,2-trifluoroacetyl)oxypropoxy]propanoate?
The canonical SMILES for 2-(3-methylhexa-1,5-dien-3-yloxy)propyl 2-methyl-2-[2-methyl-3-(2,2,2-trifluoroacetyl)oxypropoxy]propanoate is C=CCC(C)(C=C)OC(C)COC(=O)C(C)(C)OCC(C)COC(=O)C(F)(F)F.
What is the InChIKey of 2-(3-methylhexa-1,5-dien-3-yloxy)propyl 2-methyl-2-[2-methyl-3-(2,2,2-trifluoroacetyl)oxypropoxy]propanoate?
The InChIKey is JHFHJZGNUXQKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3O6/c1-8-10-19(7,9-2)29-15(4)13-27-16(24)18(5,6)28-12-14(3)11-26-17(25)20(21,22)23/h8-9,14-15H,1-2,10-13H2,3-7H3.
What are the key properties of 2-(3-methylhexa-1,5-dien-3-yloxy)propyl 2-methyl-2-[2-methyl-3-(2,2,2-trifluoroacetyl)oxypropoxy]propanoate?
2-(3-methylhexa-1,5-dien-3-yloxy)propyl 2-methyl-2-[2-methyl-3-(2,2,2-trifluoroacetyl)oxypropoxy]propanoate has a molecular weight of 424.46 g/mol, XLogP of 3.99, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylhexa-1,5-dien-3-yloxy)propyl 2-methyl-2-[2-methyl-3-(2,2,2-trifluoroacetyl)oxypropoxy]propanoate is sourced from PubChem (CID 90855091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).