(3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene

C33H47F3O — CID 143772647

IUPAC(3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCC)C(=C)/C(F)=C/C(=C)C(C)CCC(C)C(C)CCC(C)C
InChIInChI=1S/C33H47F3O/c1-13-37-30(12)33(36)32(35)29(11)26(8)19-18-25(7)28(10)31(34)20-27(9)24(6)17-16-23(5)22(4)15-14-21(2)3/h18-24H,7-17H2,1-6H3/b19-18-,31-20+,33-32-
InChIKeyHCAHDTMCMFIWDB-ABALJFLGSA-N
MW516.73 g/mol
LogP11.00
Rot. Bonds18

About (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene

(3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene (PubChem CID 143772647) has the molecular formula C33H47F3O and a molecular weight of 516.73 g/mol. Its IUPAC name is (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene
PubChem CID143772647
Molecular FormulaC33H47F3O
Molecular Weight516.73 g/mol
Exact Mass516.36
IUPAC Name(3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCC)C(=C)/C(F)=C/C(=C)C(C)CCC(C)C(C)CCC(C)C
InChIInChI=1S/C33H47F3O/c1-13-37-30(12)33(36)32(35)29(11)26(8)19-18-25(7)28(10)31(34)20-27(9)24(6)17-16-23(5)22(4)15-14-21(2)3/h18-24H,7-17H2,1-6H3/b19-18-,31-20+,33-32-
InChIKeyHCAHDTMCMFIWDB-ABALJFLGSA-N
XLogP11.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 511.00
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 (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene?
The IUPAC name of (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene (CID 143772647) is (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene is C=C(/C=C\C(=C)C(=C)/C(F)=C(\F)C(=C)OCC)C(=C)/C(F)=C/C(=C)C(C)CCC(C)C(C)CCC(C)C.
What is the InChIKey of (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene?
The InChIKey is HCAHDTMCMFIWDB-ABALJFLGSA-N. The full InChI is InChI=1S/C33H47F3O/c1-13-37-30(12)33(36)32(35)29(11)26(8)19-18-25(7)28(10)31(34)20-27(9)24(6)17-16-23(5)22(4)15-14-21(2)3/h18-24H,7-17H2,1-6H3/b19-18-,31-20+,33-32-.
What are the key properties of (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene?
(3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene has a molecular weight of 516.73 g/mol, XLogP of 11.00, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17,18,21-tetramethyl-5,6,9,10,13-pentamethylidenedocosa-1,3,7,11-tetraene is sourced from PubChem (CID 143772647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).