2-[(2E,4Z)-5-[difluoro-[(3E,5Z)-5,6,7-trifluoroocta-3,5,7-trien-3-yl]oxymethyl]-4,6-difluorohepta-2,4-dien-2-yl]-6-methyloxepane;ethene

C25H33F7O2 — CID 145066163

IUPAC2-[(2E,4Z)-5-[difluoro-[(3E,5Z)-5,6,7-trifluoroocta-3,5,7-trien-3-yl]oxymethyl]-4,6-difluorohepta-2,4-dien-2-yl]-6-methyloxepane;ethene
SMILESC=C.C=C(F)/C(F)=C(F)\C=C(/CC)OC(F)(F)/C(=C(F)/C=C(\C)C1CCCC(C)CO1)C(C)F
InChIInChI=1S/C23H29F7O2.C2H4/c1-6-17(11-19(27)22(28)16(5)25)32-23(29,30)21(15(4)24)18(26)10-14(3)20-9-7-8-13(2)12-31-20;1-2/h10-11,13,15,20H,5-9,12H2,1-4H3;1-2H2/b14-10+,17-11+,21-18-,22-19-;
InChIKeySFYMMWPXDLRMPB-IKBDJVBMSA-N
MW498.52 g/mol
LogP9.06
Rot. Bonds9

About 2-[(2E,4Z)-5-[difluoro-[(3E,5Z)-5,6,7-trifluoroocta-3,5,7-trien-3-yl]oxymethyl]-4,6-difluorohepta-2,4-dien-2-yl]-6-methyloxepane;ethene

2-[(2E,4Z)-5-[difluoro-[(3E,5Z)-5,6,7-trifluoroocta-3,5,7-trien-3-yl]oxymethyl]-4,6-difluorohepta-2,4-dien-2-yl]-6-methyloxepane;ethene (PubChem CID 145066163) has the molecular formula C25H33F7O2 and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-[(2E,4Z)-5-[difluoro-[(3E,5Z)-5,6,7-trifluoroocta-3,5,7-trien-3-yl]oxymethyl]-4,6-difluorohepta-2,4-dien-2-yl]-6-methyloxepane;ethene.

Molecular Properties

Compound Name2-[(2E,4Z)-5-[difluoro-[(3E,5Z)-5,6,7-trifluoroocta-3,5,7-trien-3-yl]oxymethyl]-4,6-difluorohepta-2,4-dien-2-yl]-6-methyloxepane;ethene
PubChem CID145066163
Molecular FormulaC25H33F7O2
Molecular Weight498.52 g/mol
Exact Mass498.24
IUPAC Name2-[(2E,4Z)-5-[difluoro-[(3E,5Z)-5,6,7-trifluoroocta-3,5,7-trien-3-yl]oxymethyl]-4,6-difluorohepta-2,4-dien-2-yl]-6-methyloxepane;ethene
SMILESC=C.C=C(F)/C(F)=C(F)\C=C(/CC)OC(F)(F)/C(=C(F)/C=C(\C)C1CCCC(C)CO1)C(C)F
InChIInChI=1S/C23H29F7O2.C2H4/c1-6-17(11-19(27)22(28)16(5)25)32-23(29,30)21(15(4)24)18(26)10-14(3)20-9-7-8-13(2)12-31-20;1-2/h10-11,13,15,20H,5-9,12H2,1-4H3;1-2H2/b14-10+,17-11+,21-18-,22-19-;
InChIKeySFYMMWPXDLRMPB-IKBDJVBMSA-N
XLogP9.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(2E,4Z)-5-[difluoro-[(3E,5Z)-5,6,7-trifluoroocta-3,5,7-trien-3-yl]oxymethyl]-4,6-difluorohepta-2,4-dien-2-yl]-6-methyloxepane;ethene?
The IUPAC name of 2-[(2E,4Z)-5-[difluoro-[(3E,5Z)-5,6,7-trifluoroocta-3,5,7-trien-3-yl]oxymethyl]-4,6-difluorohepta-2,4-dien-2-yl]-6-methyloxepane;ethene (CID 145066163) is 2-[(2E,4Z)-5-[difluoro-[(3E,5Z)-5,6,7-trifluoroocta-3,5,7-trien-3-yl]oxymethyl]-4,6-difluorohepta-2,4-dien-2-yl]-6-methyloxepane;ethene.
What is the SMILES notation for 2-[(2E,4Z)-5-[difluoro-[(3E,5Z)-5,6,7-trifluoroocta-3,5,7-trien-3-yl]oxymethyl]-4,6-difluorohepta-2,4-dien-2-yl]-6-methyloxepane;ethene?
The canonical SMILES for 2-[(2E,4Z)-5-[difluoro-[(3E,5Z)-5,6,7-trifluoroocta-3,5,7-trien-3-yl]oxymethyl]-4,6-difluorohepta-2,4-dien-2-yl]-6-methyloxepane;ethene is C=C.C=C(F)/C(F)=C(F)\C=C(/CC)OC(F)(F)/C(=C(F)/C=C(\C)C1CCCC(C)CO1)C(C)F.
What is the InChIKey of 2-[(2E,4Z)-5-[difluoro-[(3E,5Z)-5,6,7-trifluoroocta-3,5,7-trien-3-yl]oxymethyl]-4,6-difluorohepta-2,4-dien-2-yl]-6-methyloxepane;ethene?
The InChIKey is SFYMMWPXDLRMPB-IKBDJVBMSA-N. The full InChI is InChI=1S/C23H29F7O2.C2H4/c1-6-17(11-19(27)22(28)16(5)25)32-23(29,30)21(15(4)24)18(26)10-14(3)20-9-7-8-13(2)12-31-20;1-2/h10-11,13,15,20H,5-9,12H2,1-4H3;1-2H2/b14-10+,17-11+,21-18-,22-19-;.
What are the key properties of 2-[(2E,4Z)-5-[difluoro-[(3E,5Z)-5,6,7-trifluoroocta-3,5,7-trien-3-yl]oxymethyl]-4,6-difluorohepta-2,4-dien-2-yl]-6-methyloxepane;ethene?
2-[(2E,4Z)-5-[difluoro-[(3E,5Z)-5,6,7-trifluoroocta-3,5,7-trien-3-yl]oxymethyl]-4,6-difluorohepta-2,4-dien-2-yl]-6-methyloxepane;ethene has a molecular weight of 498.52 g/mol, XLogP of 9.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-5-[difluoro-[(3E,5Z)-5,6,7-trifluoroocta-3,5,7-trien-3-yl]oxymethyl]-4,6-difluorohepta-2,4-dien-2-yl]-6-methyloxepane;ethene is sourced from PubChem (CID 145066163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).