5-but-3-enyl-2-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane

C24H40F2O3 — CID 143889431

IUPAC5-but-3-enyl-2-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane
SMILESC=CCCC1CCC(OCC(C)CCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)OC1
InChIInChI=1S/C24H40F2O3/c1-7-9-10-20-13-14-22(29-16-20)28-15-17(3)11-12-18(4)21(8-2)24(26)23(25)19(5)27-6/h7,17-18,20,22H,1,8-16H2,2-6H3/b23-19-,24-21-
InChIKeySWQOATOJWBJIEY-LGGASEKISA-N
MW414.58 g/mol
LogP7.26
Rot. Bonds13

About 5-but-3-enyl-2-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane

5-but-3-enyl-2-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane (PubChem CID 143889431) has the molecular formula C24H40F2O3 and a molecular weight of 414.58 g/mol. Its IUPAC name is 5-but-3-enyl-2-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane.

Molecular Properties

Compound Name5-but-3-enyl-2-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane
PubChem CID143889431
Molecular FormulaC24H40F2O3
Molecular Weight414.58 g/mol
Exact Mass414.29
IUPAC Name5-but-3-enyl-2-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane
SMILESC=CCCC1CCC(OCC(C)CCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)OC1
InChIInChI=1S/C24H40F2O3/c1-7-9-10-20-13-14-22(29-16-20)28-15-17(3)11-12-18(4)21(8-2)24(26)23(25)19(5)27-6/h7,17-18,20,22H,1,8-16H2,2-6H3/b23-19-,24-21-
InChIKeySWQOATOJWBJIEY-LGGASEKISA-N
XLogP7.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane?
The IUPAC name of 5-but-3-enyl-2-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane (CID 143889431) is 5-but-3-enyl-2-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane.
What is the SMILES notation for 5-but-3-enyl-2-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane?
The canonical SMILES for 5-but-3-enyl-2-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane is C=CCCC1CCC(OCC(C)CCC(C)/C(CC)=C(F)/C(F)=C(\C)OC)OC1.
What is the InChIKey of 5-but-3-enyl-2-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane?
The InChIKey is SWQOATOJWBJIEY-LGGASEKISA-N. The full InChI is InChI=1S/C24H40F2O3/c1-7-9-10-20-13-14-22(29-16-20)28-15-17(3)11-12-18(4)21(8-2)24(26)23(25)19(5)27-6/h7,17-18,20,22H,1,8-16H2,2-6H3/b23-19-,24-21-.
What are the key properties of 5-but-3-enyl-2-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane?
5-but-3-enyl-2-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane has a molecular weight of 414.58 g/mol, XLogP of 7.26, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[(6Z,8Z)-6-ethyl-7,8-difluoro-9-methoxy-2,5-dimethyldeca-6,8-dienoxy]oxane is sourced from PubChem (CID 143889431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).