1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate

C16H18F6O9 — CID 167552733

IUPAC1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate
SMILESC=C(COCC)C(=O)OCC(=O)OC(CC(=O)OCC(F)(F)F)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C16H18F6O9/c1-4-28-6-9(2)12(25)29-7-11(24)31-14(13(26)27-3,16(20,21)22)5-10(23)30-8-15(17,18)19/h2,4-8H2,1,3H3
InChIKeyAQQFRTMPTYSTJC-UHFFFAOYSA-N
MW468.30 g/mol
LogP1.64
Rot. Bonds11

About 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate

1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate (PubChem CID 167552733) has the molecular formula C16H18F6O9 and a molecular weight of 468.30 g/mol. Its IUPAC name is 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate
PubChem CID167552733
Molecular FormulaC16H18F6O9
Molecular Weight468.30 g/mol
Exact Mass468.09
IUPAC Name1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate
SMILESC=C(COCC)C(=O)OCC(=O)OC(CC(=O)OCC(F)(F)F)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C16H18F6O9/c1-4-28-6-9(2)12(25)29-7-11(24)31-14(13(26)27-3,16(20,21)22)5-10(23)30-8-15(17,18)19/h2,4-8H2,1,3H3
InChIKeyAQQFRTMPTYSTJC-UHFFFAOYSA-N
XLogP1.64
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate?
The IUPAC name of 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate (CID 167552733) is 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate?
The canonical SMILES for 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate is C=C(COCC)C(=O)OCC(=O)OC(CC(=O)OCC(F)(F)F)(C(=O)OC)C(F)(F)F.
What is the InChIKey of 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate?
The InChIKey is AQQFRTMPTYSTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6O9/c1-4-28-6-9(2)12(25)29-7-11(24)31-14(13(26)27-3,16(20,21)22)5-10(23)30-8-15(17,18)19/h2,4-8H2,1,3H3.
What are the key properties of 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate?
1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate has a molecular weight of 468.30 g/mol, XLogP of 1.64, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(2,2,2-trifluoroethyl) 2-[2-[2-(ethoxymethyl)prop-2-enoyloxy]acetyl]oxy-2-(trifluoromethyl)butanedioate is sourced from PubChem (CID 167552733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).