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

C23H36F2O3 — CID 143889560

IUPAC2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane
SMILESCCC(=C(F)\C(F)=C(/C)OC)/C(C)=C/C=C(\CC)COC1CCC(CC)CO1
InChIInChI=1S/C23H36F2O3/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/h10-11,19,21H,7-9,12-15H2,1-6H3/b16-10+,18-11+,22-17-,23-20-
InChIKeyOGNDBYFPTMOPET-DGOYTXGWSA-N
MW398.53 g/mol
LogP6.93
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

2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane (PubChem CID 143889560) has the molecular formula C23H36F2O3 and a molecular weight of 398.53 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.

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
PubChem CID143889560
Molecular FormulaC23H36F2O3
Molecular Weight398.53 g/mol
Exact Mass398.26
IUPAC Name2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane
SMILESCCC(=C(F)\C(F)=C(/C)OC)/C(C)=C/C=C(\CC)COC1CCC(CC)CO1
InChIInChI=1S/C23H36F2O3/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/h10-11,19,21H,7-9,12-15H2,1-6H3/b16-10+,18-11+,22-17-,23-20-
InChIKeyOGNDBYFPTMOPET-DGOYTXGWSA-N
XLogP6.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 56.93
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?
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 (CID 143889560) is 2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane.
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?
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 is 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?
The InChIKey is OGNDBYFPTMOPET-DGOYTXGWSA-N. The full InChI is InChI=1S/C23H36F2O3/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/h10-11,19,21H,7-9,12-15H2,1-6H3/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?
2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-ethyloxane has a molecular weight of 398.53 g/mol, XLogP of 6.93, 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 is sourced from PubChem (CID 143889560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).