[(E)-8,8,9,9,10,10,10-heptafluoro-4-oxodec-2-enyl] methyl carbonate

C12H13F7O4 — CID 134813843

IUPAC[(E)-8,8,9,9,10,10,10-heptafluoro-4-oxodec-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/C(=O)CCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F7O4/c1-22-9(21)23-7-3-5-8(20)4-2-6-10(13,14)11(15,16)12(17,18)19/h3,5H,2,4,6-7H2,1H3/b5-3+
InChIKeyKFUISVXQQOXXCR-HWKANZROSA-N
MW354.22 g/mol
LogP3.90
Rot. Bonds8

About [(E)-8,8,9,9,10,10,10-heptafluoro-4-oxodec-2-enyl] methyl carbonate

[(E)-8,8,9,9,10,10,10-heptafluoro-4-oxodec-2-enyl] methyl carbonate (PubChem CID 134813843) has the molecular formula C12H13F7O4 and a molecular weight of 354.22 g/mol. Its IUPAC name is [(E)-8,8,9,9,10,10,10-heptafluoro-4-oxodec-2-enyl] methyl carbonate.

Molecular Properties

Compound Name[(E)-8,8,9,9,10,10,10-heptafluoro-4-oxodec-2-enyl] methyl carbonate
PubChem CID134813843
Molecular FormulaC12H13F7O4
Molecular Weight354.22 g/mol
Exact Mass354.07
IUPAC Name[(E)-8,8,9,9,10,10,10-heptafluoro-4-oxodec-2-enyl] methyl carbonate
SMILESCOC(=O)OC/C=C/C(=O)CCCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F7O4/c1-22-9(21)23-7-3-5-8(20)4-2-6-10(13,14)11(15,16)12(17,18)19/h3,5H,2,4,6-7H2,1H3/b5-3+
InChIKeyKFUISVXQQOXXCR-HWKANZROSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-8,8,9,9,10,10,10-heptafluoro-4-oxodec-2-enyl] methyl carbonate?
The IUPAC name of [(E)-8,8,9,9,10,10,10-heptafluoro-4-oxodec-2-enyl] methyl carbonate (CID 134813843) is [(E)-8,8,9,9,10,10,10-heptafluoro-4-oxodec-2-enyl] methyl carbonate.
What is the SMILES notation for [(E)-8,8,9,9,10,10,10-heptafluoro-4-oxodec-2-enyl] methyl carbonate?
The canonical SMILES for [(E)-8,8,9,9,10,10,10-heptafluoro-4-oxodec-2-enyl] methyl carbonate is COC(=O)OC/C=C/C(=O)CCCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(E)-8,8,9,9,10,10,10-heptafluoro-4-oxodec-2-enyl] methyl carbonate?
The InChIKey is KFUISVXQQOXXCR-HWKANZROSA-N. The full InChI is InChI=1S/C12H13F7O4/c1-22-9(21)23-7-3-5-8(20)4-2-6-10(13,14)11(15,16)12(17,18)19/h3,5H,2,4,6-7H2,1H3/b5-3+.
What are the key properties of [(E)-8,8,9,9,10,10,10-heptafluoro-4-oxodec-2-enyl] methyl carbonate?
[(E)-8,8,9,9,10,10,10-heptafluoro-4-oxodec-2-enyl] methyl carbonate has a molecular weight of 354.22 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8,8,9,9,10,10,10-heptafluoro-4-oxodec-2-enyl] methyl carbonate is sourced from PubChem (CID 134813843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).