1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene

C27H33F3O — CID 143772895

IUPAC1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene
SMILESC=C(/C=C\C(=C)C1=C(F)C=C(/C(C)=C/CC(C)C)CC1)C(=C)/C(F)=C(\F)C(=C)OCC
InChIInChI=1S/C27H33F3O/c1-9-31-22(8)27(30)26(29)21(7)18(4)12-13-20(6)24-15-14-23(16-25(24)28)19(5)11-10-17(2)3/h11-13,16-17H,4,6-10,14-15H2,1-3,5H3/b13-12-,19-11+,27-26-
InChIKeyJATGRNZJGAYQJK-ATIHIYKLSA-N
MW430.55 g/mol
LogP8.85
Rot. Bonds11

About 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene

1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene (PubChem CID 143772895) has the molecular formula C27H33F3O and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene
PubChem CID143772895
Molecular FormulaC27H33F3O
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene
SMILESC=C(/C=C\C(=C)C1=C(F)C=C(/C(C)=C/CC(C)C)CC1)C(=C)/C(F)=C(\F)C(=C)OCC
InChIInChI=1S/C27H33F3O/c1-9-31-22(8)27(30)26(29)21(7)18(4)12-13-20(6)24-15-14-23(16-25(24)28)19(5)11-10-17(2)3/h11-13,16-17H,4,6-10,14-15H2,1-3,5H3/b13-12-,19-11+,27-26-
InChIKeyJATGRNZJGAYQJK-ATIHIYKLSA-N
XLogP8.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene with MolForge

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Related Compounds

2-(4-Octylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56606008
2-(4-Octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56617428
5-(2-cyclohex-2-en-1-ylpropyl)-2-[(E,3S)-6-ethoxy-3-ethyl-5-fluorohept-4-enyl]-3-fluorocyclohexa-1,3-diene
CID 71103025
(3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene
CID 88953273
2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran
CID 89259546
4-(2,2-Difluoroethoxy)-1-hexan-2-ylcyclohepta-1,3,5-triene
CID 91198045
4-(2,2-Difluoroethoxy)-1-(3-methylhexan-2-yl)cyclohepta-1,3,5-triene
CID 91552862
1-[(3E,5E,7E)-7-[(2E)-2-[(Z)-2,3-difluoro-1-propoxyprop-2-enylidene]cyclobutylidene]hepta-1,3,5-trien-3-yl]-4-methylcyclohexane
CID 126727501
(1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene
CID 126727542
[(3Z)-5-ethoxy-3,4-difluorohexa-1,3,5-trien-2-yl]cyclohexane
CID 126727563
7-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-3-propylcyclohepta-1,3,5-triene
CID 134375165
4-(4-butylcyclohexyl)-1-[(2Z,4Z)-6-ethoxy-4,5-difluorohepta-2,4,6-trien-3-yl]cyclohexene
CID 138534900

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene?
The IUPAC name of 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene (CID 143772895) is 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene?
The canonical SMILES for 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene is C=C(/C=C\C(=C)C1=C(F)C=C(/C(C)=C/CC(C)C)CC1)C(=C)/C(F)=C(\F)C(=C)OCC.
What is the InChIKey of 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene?
The InChIKey is JATGRNZJGAYQJK-ATIHIYKLSA-N. The full InChI is InChI=1S/C27H33F3O/c1-9-31-22(8)27(30)26(29)21(7)18(4)12-13-20(6)24-15-14-23(16-25(24)28)19(5)11-10-17(2)3/h11-13,16-17H,4,6-10,14-15H2,1-3,5H3/b13-12-,19-11+,27-26-.
What are the key properties of 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene?
1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene has a molecular weight of 430.55 g/mol, XLogP of 8.85, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[(E)-5-methylhex-2-en-2-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 143772895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).