(4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol

C28H33F3O2 — CID 143772956

IUPAC(4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol
SMILESC=CCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C/C(=C)C(=C)/C=C(\F)C(=C)/C(C)=C/CC(C)O
InChIInChI=1S/C28H33F3O2/c1-10-11-16-33-25(9)28(31)27(30)24(8)20(4)13-12-18(2)21(5)17-26(29)23(7)19(3)14-15-22(6)32/h10,12-14,17,22,32H,1-2,4-5,7-9,11,15-16H2,3,6H3/b13-12-,19-14+,26-17+,28-27-
InChIKeyNDWFOKCRWQSNCR-DAKZYWFYSA-N
MW458.56 g/mol
LogP8.15
Rot. Bonds15

About (4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol

(4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol (PubChem CID 143772956) has the molecular formula C28H33F3O2 and a molecular weight of 458.56 g/mol. Its IUPAC name is (4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol.

Molecular Properties

Compound Name(4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol
PubChem CID143772956
Molecular FormulaC28H33F3O2
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name(4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol
SMILESC=CCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C/C(=C)C(=C)/C=C(\F)C(=C)/C(C)=C/CC(C)O
InChIInChI=1S/C28H33F3O2/c1-10-11-16-33-25(9)28(31)27(30)24(8)20(4)13-12-18(2)21(5)17-26(29)23(7)19(3)14-15-22(6)32/h10,12-14,17,22,32H,1-2,4-5,7-9,11,15-16H2,3,6H3/b13-12-,19-14+,26-17+,28-27-
InChIKeyNDWFOKCRWQSNCR-DAKZYWFYSA-N
XLogP8.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol?
The IUPAC name of (4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol (CID 143772956) is (4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol.
What is the SMILES notation for (4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol?
The canonical SMILES for (4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol is C=CCCOC(=C)/C(F)=C(\F)C(=C)C(=C)/C=C/C(=C)C(=C)/C=C(\F)C(=C)/C(C)=C/CC(C)O.
What is the InChIKey of (4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol?
The InChIKey is NDWFOKCRWQSNCR-DAKZYWFYSA-N. The full InChI is InChI=1S/C28H33F3O2/c1-10-11-16-33-25(9)28(31)27(30)24(8)20(4)13-12-18(2)21(5)17-26(29)23(7)19(3)14-15-22(6)32/h10,12-14,17,22,32H,1-2,4-5,7-9,11,15-16H2,3,6H3/b13-12-,19-14+,26-17+,28-27-.
What are the key properties of (4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol?
(4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol has a molecular weight of 458.56 g/mol, XLogP of 8.15, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7E,11Z,15Z)-17-but-3-enoxy-7,15,16-trifluoro-5-methyl-6,9,10,13,14-pentamethylideneoctadeca-4,7,11,15,17-pentaen-2-ol is sourced from PubChem (CID 143772956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).