(3Z,7Z,11E,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene

C26H31F3O — CID 143772431

IUPAC(3Z,7Z,11E,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene
SMILESC=C(/C=C(\F)C(=C)/C(C)=C/CC(C)C)C(=C)/C=C/C(=C)C(=C)/C(F)=C(\F)C(=C)OC
InChIInChI=1S/C26H31F3O/c1-16(2)11-12-18(4)21(7)24(27)15-20(6)17(3)13-14-19(5)22(8)25(28)26(29)23(9)30-10/h12-16H,3,5-9,11H2,1-2,4,10H3/b14-13-,18-12+,24-15+,26-25-
InChIKeyRQDGEFAVORPGQE-HOZLTXCTSA-N
MW416.53 g/mol
LogP8.48
Rot. Bonds12

About (3Z,7Z,11E,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene

(3Z,7Z,11E,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene (PubChem CID 143772431) has the molecular formula C26H31F3O and a molecular weight of 416.53 g/mol. Its IUPAC name is (3Z,7Z,11E,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene.

Molecular Properties

Compound Name(3Z,7Z,11E,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene
PubChem CID143772431
Molecular FormulaC26H31F3O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name(3Z,7Z,11E,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene
SMILESC=C(/C=C(\F)C(=C)/C(C)=C/CC(C)C)C(=C)/C=C/C(=C)C(=C)/C(F)=C(\F)C(=C)OC
InChIInChI=1S/C26H31F3O/c1-16(2)11-12-18(4)21(7)24(27)15-20(6)17(3)13-14-19(5)22(8)25(28)26(29)23(9)30-10/h12-16H,3,5-9,11H2,1-2,4,10H3/b14-13-,18-12+,24-15+,26-25-
InChIKeyRQDGEFAVORPGQE-HOZLTXCTSA-N
XLogP8.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 58.48
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,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11E,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene?
The IUPAC name of (3Z,7Z,11E,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene (CID 143772431) is (3Z,7Z,11E,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene.
What is the SMILES notation for (3Z,7Z,11E,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene?
The canonical SMILES for (3Z,7Z,11E,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene is C=C(/C=C(\F)C(=C)/C(C)=C/CC(C)C)C(=C)/C=C/C(=C)C(=C)/C(F)=C(\F)C(=C)OC.
What is the InChIKey of (3Z,7Z,11E,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene?
The InChIKey is RQDGEFAVORPGQE-HOZLTXCTSA-N. The full InChI is InChI=1S/C26H31F3O/c1-16(2)11-12-18(4)21(7)24(27)15-20(6)17(3)13-14-19(5)22(8)25(28)26(29)23(9)30-10/h12-16H,3,5-9,11H2,1-2,4,10H3/b14-13-,18-12+,24-15+,26-25-.
What are the key properties of (3Z,7Z,11E,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene?
(3Z,7Z,11E,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene has a molecular weight of 416.53 g/mol, XLogP of 8.48, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11E,14E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11,14-pentaene is sourced from PubChem (CID 143772431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).