bis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate

C21H30F6O4 — CID 139248231

IUPACbis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate
SMILESCC(C)/C=C\CCC(CC/C=C\C(C)C)(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C21H30F6O4/c1-15(2)9-5-7-11-19(12-8-6-10-16(3)4,17(28)30-13-20(22,23)24)18(29)31-14-21(25,26)27/h5-6,9-10,15-16H,7-8,11-14H2,1-4H3/b9-5-,10-6-
InChIKeyFTGSGWFFAHZZOD-OZDSWYPASA-N
MW460.46 g/mol
LogP6.17
Rot. Bonds12

About bis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate

bis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate (PubChem CID 139248231) has the molecular formula C21H30F6O4 and a molecular weight of 460.46 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate
PubChem CID139248231
Molecular FormulaC21H30F6O4
Molecular Weight460.46 g/mol
Exact Mass460.20
IUPAC Namebis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate
SMILESCC(C)/C=C\CCC(CC/C=C\C(C)C)(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F
InChIInChI=1S/C21H30F6O4/c1-15(2)9-5-7-11-19(12-8-6-10-16(3)4,17(28)30-13-20(22,23)24)18(29)31-14-21(25,26)27/h5-6,9-10,15-16H,7-8,11-14H2,1-4H3/b9-5-,10-6-
InChIKeyFTGSGWFFAHZZOD-OZDSWYPASA-N
XLogP6.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate?
The IUPAC name of bis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate (CID 139248231) is bis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate?
The canonical SMILES for bis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate is CC(C)/C=C\CCC(CC/C=C\C(C)C)(C(=O)OCC(F)(F)F)C(=O)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate?
The InChIKey is FTGSGWFFAHZZOD-OZDSWYPASA-N. The full InChI is InChI=1S/C21H30F6O4/c1-15(2)9-5-7-11-19(12-8-6-10-16(3)4,17(28)30-13-20(22,23)24)18(29)31-14-21(25,26)27/h5-6,9-10,15-16H,7-8,11-14H2,1-4H3/b9-5-,10-6-.
What are the key properties of bis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate?
bis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate has a molecular weight of 460.46 g/mol, XLogP of 6.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) 2,2-bis[(Z)-5-methylhex-3-enyl]propanedioate is sourced from PubChem (CID 139248231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).