(3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene

C36H49F3O — CID 143772804

IUPAC(3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene
SMILESC=CCCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C\C(=C)/C(C)=C/CC(C)C(C)CCC(C)C
InChIInChI=1S/C36H49F3O/c1-13-14-15-22-40-33(12)36(39)35(38)32(11)29(8)21-20-28(7)31(10)34(37)23-30(9)27(6)19-18-26(5)25(4)17-16-24(2)3/h13,19-21,23-26H,1,7-12,14-18,22H2,2-6H3/b21-20-,27-19+,34-23+,36-35-
InChIKeyPCJACQSUIBEHIM-DLDLMMERSA-N
MW554.78 g/mol
LogP11.87
Rot. Bonds20

About (3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene

(3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene (PubChem CID 143772804) has the molecular formula C36H49F3O and a molecular weight of 554.78 g/mol. Its IUPAC name is (3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene.

Molecular Properties

Compound Name(3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene
PubChem CID143772804
Molecular FormulaC36H49F3O
Molecular Weight554.78 g/mol
Exact Mass554.37
IUPAC Name(3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene
SMILESC=CCCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C\C(=C)/C(C)=C/CC(C)C(C)CCC(C)C
InChIInChI=1S/C36H49F3O/c1-13-14-15-22-40-33(12)36(39)35(38)32(11)29(8)21-20-28(7)31(10)34(37)23-30(9)27(6)19-18-26(5)25(4)17-16-24(2)3/h13,19-21,23-26H,1,7-12,14-18,22H2,2-6H3/b21-20-,27-19+,34-23+,36-35-
InChIKeyPCJACQSUIBEHIM-DLDLMMERSA-N
XLogP11.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene with MolForge

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Related Compounds

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CID 56606008
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CID 71103025
5-(1,1,2,2,3,3,4-Heptafluorobutoxy)-2-(4-octylcyclohexen-1-yl)cyclohexa-1,3-diene
CID 88473692
3-(4-ethenylcyclohexyl)-6-[(6Z,8E)-8-ethoxy-4-ethyl-6,7-difluorodeca-6,8-dienyl]-1,2-difluorocyclohexene
CID 88953178
(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
3-[(E)-2-[4-[(2E,4E)-4-ethoxy-2-fluorohepta-2,4-dienyl]cyclohexyl]ethenyl]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 88953288
(5S)-3-[(2S,3E)-5-[(1R,4R)-4-[(3Z,5S)-5-ethylnona-1,3-dien-2-yl]-2-fluorocyclohex-2-en-1-yl]-1,1,3-trifluoro-2-(1-fluoroethyl)hexa-3,5-dienoxy]-1,5-difluoro-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 90392789
1-(2,2-Difluoro-3-methylbut-3-enoxy)-5,6-dimethyl-4-(2-methylpropyl)oct-2-ene
CID 91102503
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
(1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene
CID 126727542
1-[(3Z,5E)-5-ethoxy-3,4-difluorohepta-1,3,5-trien-2-yl]-4-(4-propylcyclohexyl)cyclohexane
CID 134374981

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene?
The IUPAC name of (3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene (CID 143772804) is (3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene.
What is the SMILES notation for (3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene?
The canonical SMILES for (3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene is C=CCCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C\C(=C)/C(C)=C/CC(C)C(C)CCC(C)C.
What is the InChIKey of (3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene?
The InChIKey is PCJACQSUIBEHIM-DLDLMMERSA-N. The full InChI is InChI=1S/C36H49F3O/c1-13-14-15-22-40-33(12)36(39)35(38)32(11)29(8)21-20-28(7)31(10)34(37)23-30(9)27(6)19-18-26(5)25(4)17-16-24(2)3/h13,19-21,23-26H,1,7-12,14-18,22H2,2-6H3/b21-20-,27-19+,34-23+,36-35-.
What are the key properties of (3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene?
(3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene has a molecular weight of 554.78 g/mol, XLogP of 11.87, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11E,14E)-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidene-2-pent-4-enoxydocosa-1,3,7,11,14-pentaene is sourced from PubChem (CID 143772804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).