(3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene

C29H41FO2 — CID 145121886

IUPAC(3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
SMILESC=C(/C=C(/CCOC)C(=C)C(=C)/C=C(/F)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)OC
InChIInChI=1S/C29H41FO2/c1-20(2)12-13-21(3)22(4)14-15-23(5)27(9)29(30)18-24(6)26(8)28(16-17-31-10)19-25(7)32-11/h14-15,18-21H,4-9,12-13,16-17H2,1-3,10-11H3/b15-14-,28-19-,29-18+
InChIKeyZEYBTQNZRPLICK-YPTQBZJYSA-N
MW440.64 g/mol
LogP8.37
Rot. Bonds16

About (3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene

(3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene (PubChem CID 145121886) has the molecular formula C29H41FO2 and a molecular weight of 440.64 g/mol. Its IUPAC name is (3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
PubChem CID145121886
Molecular FormulaC29H41FO2
Molecular Weight440.64 g/mol
Exact Mass440.31
IUPAC Name(3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
SMILESC=C(/C=C(/CCOC)C(=C)C(=C)/C=C(/F)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)OC
InChIInChI=1S/C29H41FO2/c1-20(2)12-13-21(3)22(4)14-15-23(5)27(9)29(30)18-24(6)26(8)28(16-17-31-10)19-25(7)32-11/h14-15,18-21H,4-9,12-13,16-17H2,1-3,10-11H3/b15-14-,28-19-,29-18+
InChIKeyZEYBTQNZRPLICK-YPTQBZJYSA-N
XLogP8.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.64
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?
The IUPAC name of (3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene (CID 145121886) is (3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene.
What is the SMILES notation for (3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?
The canonical SMILES for (3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene is C=C(/C=C(/CCOC)C(=C)C(=C)/C=C(/F)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)OC.
What is the InChIKey of (3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?
The InChIKey is ZEYBTQNZRPLICK-YPTQBZJYSA-N. The full InChI is InChI=1S/C29H41FO2/c1-20(2)12-13-21(3)22(4)14-15-23(5)27(9)29(30)18-24(6)26(8)28(16-17-31-10)19-25(7)32-11/h14-15,18-21H,4-9,12-13,16-17H2,1-3,10-11H3/b15-14-,28-19-,29-18+.
What are the key properties of (3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?
(3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene has a molecular weight of 440.64 g/mol, XLogP of 8.37, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene is sourced from PubChem (CID 145121886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).