1,3-di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate

C12H21F3O5 — CID 19748417

IUPAC1,3-di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate
SMILESCC(C)OCC(COC(C)C)OCOC(=O)C(F)(F)F
InChIInChI=1S/C12H21F3O5/c1-8(2)17-5-10(6-18-9(3)4)19-7-20-11(16)12(13,14)15/h8-10H,5-7H2,1-4H3
InChIKeyJLLKSGDRBQLWMS-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.28
Rot. Bonds9

About 1,3-di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate

1,3-di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate (PubChem CID 19748417) has the molecular formula C12H21F3O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 1,3-di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,3-di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate
PubChem CID19748417
Molecular FormulaC12H21F3O5
Molecular Weight302.29 g/mol
Exact Mass302.13
IUPAC Name1,3-di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate
SMILESCC(C)OCC(COC(C)C)OCOC(=O)C(F)(F)F
InChIInChI=1S/C12H21F3O5/c1-8(2)17-5-10(6-18-9(3)4)19-7-20-11(16)12(13,14)15/h8-10H,5-7H2,1-4H3
InChIKeyJLLKSGDRBQLWMS-UHFFFAOYSA-N
XLogP2.28
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1,3-di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate (CID 19748417) is 1,3-di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1,3-di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1,3-di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate is CC(C)OCC(COC(C)C)OCOC(=O)C(F)(F)F.
What is the InChIKey of 1,3-di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate?
The InChIKey is JLLKSGDRBQLWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O5/c1-8(2)17-5-10(6-18-9(3)4)19-7-20-11(16)12(13,14)15/h8-10H,5-7H2,1-4H3.
What are the key properties of 1,3-di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate?
1,3-di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate has a molecular weight of 302.29 g/mol, XLogP of 2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yloxy)propan-2-yloxymethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 19748417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).