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

C24H38F2O3 — CID 143889320

IUPAC2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-propyloxane
SMILESCCCC1CCC(OC/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)OC1
InChIInChI=1S/C24H38F2O3/c1-7-10-20-13-14-22(29-16-20)28-15-19(8-2)12-11-17(4)21(9-3)24(26)23(25)18(5)27-6/h11-12,20,22H,7-10,13-16H2,1-6H3/b17-11+,19-12+,23-18-,24-21-
InChIKeySNGIFTZQUNXVSL-GZRDPDJJSA-N
MW412.56 g/mol
LogP7.32
Rot. Bonds11

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

2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-propyloxane (PubChem CID 143889320) has the molecular formula C24H38F2O3 and a molecular weight of 412.56 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-propyloxane.

Molecular Properties

Compound Name2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-propyloxane
PubChem CID143889320
Molecular FormulaC24H38F2O3
Molecular Weight412.56 g/mol
Exact Mass412.28
IUPAC Name2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-propyloxane
SMILESCCCC1CCC(OC/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)OC1
InChIInChI=1S/C24H38F2O3/c1-7-10-20-13-14-22(29-16-20)28-15-19(8-2)12-11-17(4)21(9-3)24(26)23(25)18(5)27-6/h11-12,20,22H,7-10,13-16H2,1-6H3/b17-11+,19-12+,23-18-,24-21-
InChIKeySNGIFTZQUNXVSL-GZRDPDJJSA-N
XLogP7.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 57.32
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-propyloxane?
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-propyloxane (CID 143889320) is 2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-propyloxane.
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-propyloxane?
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-propyloxane is CCCC1CCC(OC/C(=C/C=C(C)/C(CC)=C(F)/C(F)=C(\C)OC)CC)OC1.
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-propyloxane?
The InChIKey is SNGIFTZQUNXVSL-GZRDPDJJSA-N. The full InChI is InChI=1S/C24H38F2O3/c1-7-10-20-13-14-22(29-16-20)28-15-19(8-2)12-11-17(4)21(9-3)24(26)23(25)18(5)27-6/h11-12,20,22H,7-10,13-16H2,1-6H3/b17-11+,19-12+,23-18-,24-21-.
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-propyloxane?
2-[(2E,4E,6Z,8Z)-2,6-diethyl-7,8-difluoro-9-methoxy-5-methyldeca-2,4,6,8-tetraenoxy]-5-propyloxane has a molecular weight of 412.56 g/mol, XLogP of 7.32, 11 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-propyloxane is sourced from PubChem (CID 143889320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).