2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate

C19H18F12O8 — CID 130411759

IUPAC2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate
SMILESCC(=O)OCCOC(=O)C1CC(C(=O)OC(C(F)(F)F)C(F)(F)F)CCC1C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H18F12O8/c1-7(32)36-4-5-37-12(34)10-6-8(11(33)38-14(16(20,21)22)17(23,24)25)2-3-9(10)13(35)39-15(18(26,27)28)19(29,30)31/h8-10,14-15H,2-6H2,1H3
InChIKeyIZZITLSAIYUTOC-UHFFFAOYSA-N
MW602.32 g/mol
LogP4.20
Rot. Bonds8

About 2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate

2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate (PubChem CID 130411759) has the molecular formula C19H18F12O8 and a molecular weight of 602.32 g/mol. Its IUPAC name is 2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate
PubChem CID130411759
Molecular FormulaC19H18F12O8
Molecular Weight602.32 g/mol
Exact Mass602.08
IUPAC Name2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate
SMILESCC(=O)OCCOC(=O)C1CC(C(=O)OC(C(F)(F)F)C(F)(F)F)CCC1C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H18F12O8/c1-7(32)36-4-5-37-12(34)10-6-8(11(33)38-14(16(20,21)22)17(23,24)25)2-3-9(10)13(35)39-15(18(26,27)28)19(29,30)31/h8-10,14-15H,2-6H2,1H3
InChIKeyIZZITLSAIYUTOC-UHFFFAOYSA-N
XLogP4.20
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.32
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate?
The IUPAC name of 2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate (CID 130411759) is 2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate.
What is the SMILES notation for 2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate?
The canonical SMILES for 2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate is CC(=O)OCCOC(=O)C1CC(C(=O)OC(C(F)(F)F)C(F)(F)F)CCC1C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate?
The InChIKey is IZZITLSAIYUTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F12O8/c1-7(32)36-4-5-37-12(34)10-6-8(11(33)38-14(16(20,21)22)17(23,24)25)2-3-9(10)13(35)39-15(18(26,27)28)19(29,30)31/h8-10,14-15H,2-6H2,1H3.
What are the key properties of 2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate?
2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate has a molecular weight of 602.32 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-acetyloxyethyl) 1-O,4-O-bis(1,1,1,3,3,3-hexafluoropropan-2-yl) cyclohexane-1,2,4-tricarboxylate is sourced from PubChem (CID 130411759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).