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

C29H41FO3 — CID 145121969

IUPAC(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
SMILESC=C(/C=C(\F)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(\OCCOC)C(=C)OC
InChIInChI=1S/C29H41FO3/c1-20(2)12-13-21(3)22(4)14-15-23(5)26(8)28(30)18-24(6)25(7)19-29(27(9)32-11)33-17-16-31-10/h14-15,18-21H,4-9,12-13,16-17H2,1-3,10-11H3/b15-14-,28-18+,29-19+
InChIKeyNJSLXZYJNGIIHE-IDCIMGFRSA-N
MW456.64 g/mol
LogP7.96
Rot. Bonds17

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

(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene (PubChem CID 145121969) has the molecular formula C29H41FO3 and a molecular weight of 456.64 g/mol. Its IUPAC name is (3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene.

Molecular Properties

Compound Name(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
PubChem CID145121969
Molecular FormulaC29H41FO3
Molecular Weight456.64 g/mol
Exact Mass456.30
IUPAC Name(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
SMILESC=C(/C=C(\F)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(\OCCOC)C(=C)OC
InChIInChI=1S/C29H41FO3/c1-20(2)12-13-21(3)22(4)14-15-23(5)26(8)28(30)18-24(6)25(7)19-29(27(9)32-11)33-17-16-31-10/h14-15,18-21H,4-9,12-13,16-17H2,1-3,10-11H3/b15-14-,28-18+,29-19+
InChIKeyNJSLXZYJNGIIHE-IDCIMGFRSA-N
XLogP7.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.64
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?
The IUPAC name of (3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene (CID 145121969) is (3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene.
What is the SMILES notation for (3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?
The canonical SMILES for (3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene is C=C(/C=C(\F)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(\OCCOC)C(=C)OC.
What is the InChIKey of (3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?
The InChIKey is NJSLXZYJNGIIHE-IDCIMGFRSA-N. The full InChI is InChI=1S/C29H41FO3/c1-20(2)12-13-21(3)22(4)14-15-23(5)26(8)28(30)18-24(6)25(7)19-29(27(9)32-11)33-17-16-31-10/h14-15,18-21H,4-9,12-13,16-17H2,1-3,10-11H3/b15-14-,28-18+,29-19+.
What are the key properties of (3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene?
(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene has a molecular weight of 456.64 g/mol, XLogP of 7.96, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene is sourced from PubChem (CID 145121969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).