2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane;propane

C26H44F2O3 — CID 143889572

IUPAC2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane;propane
SMILESCCC.CCC(=C(F)\C(F)=C(/C)OC)/C(C)=C/C=C(\CC)COC1CCC(CC)CO1
InChIInChI=1S/C23H36F2O3.C3H8/c1-7-18(14-27-21-13-12-19(8-2)15-28-21)11-10-16(4)20(9-3)23(25)22(24)17(5)26-6;1-3-2/h10-11,19,21H,7-9,12-15H2,1-6H3;3H2,1-2H3/b16-10+,18-11+,22-17-,23-20-;
InChIKeyNUBDFUCQOFYMQA-KNMPKLHWSA-N
MW442.63 g/mol
LogP8.35
Rot. Bonds10

About 2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane;propane

2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane;propane (PubChem CID 143889572) has the molecular formula C26H44F2O3 and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane;propane.

Molecular Properties

Compound Name2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane;propane
PubChem CID143889572
Molecular FormulaC26H44F2O3
Molecular Weight442.63 g/mol
Exact Mass442.33
IUPAC Name2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane;propane
SMILESCCC.CCC(=C(F)\C(F)=C(/C)OC)/C(C)=C/C=C(\CC)COC1CCC(CC)CO1
InChIInChI=1S/C23H36F2O3.C3H8/c1-7-18(14-27-21-13-12-19(8-2)15-28-21)11-10-16(4)20(9-3)23(25)22(24)17(5)26-6;1-3-2/h10-11,19,21H,7-9,12-15H2,1-6H3;3H2,1-2H3/b16-10+,18-11+,22-17-,23-20-;
InChIKeyNUBDFUCQOFYMQA-KNMPKLHWSA-N
XLogP8.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane;propane?
The IUPAC name of 2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane;propane (CID 143889572) is 2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane;propane.
What is the SMILES notation for 2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane;propane?
The canonical SMILES for 2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane;propane is CCC.CCC(=C(F)\C(F)=C(/C)OC)/C(C)=C/C=C(\CC)COC1CCC(CC)CO1.
What is the InChIKey of 2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane;propane?
The InChIKey is NUBDFUCQOFYMQA-KNMPKLHWSA-N. The full InChI is InChI=1S/C23H36F2O3.C3H8/c1-7-18(14-27-21-13-12-19(8-2)15-28-21)11-10-16(4)20(9-3)23(25)22(24)17(5)26-6;1-3-2/h10-11,19,21H,7-9,12-15H2,1-6H3;3H2,1-2H3/b16-10+,18-11+,22-17-,23-20-;.
What are the key properties of 2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane;propane?
2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane;propane has a molecular weight of 442.63 g/mol, XLogP of 8.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane;propane is sourced from PubChem (CID 143889572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).