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

C34H49FO3 — CID 145121885

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;(E)-2-methylbut-2-enal
SMILESC/C=C(\C)C=O.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
InChIInChI=1S/C29H41FO2.C5H8O/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;1-3-5(2)4-6/h14-15,18-21H,4-9,12-13,16-17H2,1-3,10-11H3;3-4H,1-2H3/b15-14-,28-19-,29-18+;5-3+
InChIKeyGTUHDHGBZNOCSD-MERQNVJKSA-N
MW524.76 g/mol
LogP9.52
Rot. Bonds17

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;(E)-2-methylbut-2-enal

(3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;(E)-2-methylbut-2-enal (PubChem CID 145121885) has the molecular formula C34H49FO3 and a molecular weight of 524.76 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;(E)-2-methylbut-2-enal.

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;(E)-2-methylbut-2-enal
PubChem CID145121885
Molecular FormulaC34H49FO3
Molecular Weight524.76 g/mol
Exact Mass524.37
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;(E)-2-methylbut-2-enal
SMILESC/C=C(\C)C=O.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
InChIInChI=1S/C29H41FO2.C5H8O/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;1-3-5(2)4-6/h14-15,18-21H,4-9,12-13,16-17H2,1-3,10-11H3;3-4H,1-2H3/b15-14-,28-19-,29-18+;5-3+
InChIKeyGTUHDHGBZNOCSD-MERQNVJKSA-N
XLogP9.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.76
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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;(E)-2-methylbut-2-enal with MolForge

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Related Compounds

(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
ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal
CID 145122097
(3E,7E,11Z)-7-fluoro-2-methoxy-4-(methoxymethyl)-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7,11-tetraene;prop-2-enal
CID 145122181
ethane;(3R)-3-[(3E,7Z)-9-methoxy-3-(methoxymethyl)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;prop-2-enal
CID 145122207
ethane;(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene;prop-2-enal
CID 145122327
ethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal
CID 145122370
(4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;2-methylprop-2-enal
CID 145122415
(3R)-3-[(3Z,7E)-9-methoxy-7-(methoxymethyl)-4-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3,5-dimethylcyclopentene;2-methylprop-2-enal
CID 145122419
(4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal
CID 145122428
(3Z,7Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidene-14-(2-methylpropoxy)pentadeca-1,3,7-triene;2-methylprop-2-enal
CID 145122485
(E)-4-(methoxymethyl)-7,10,11,14-tetramethyl-3,6-dimethylidenepentadec-4-ene;prop-2-enal
CID 145122491
(Z)-1-methoxy-4-(1-methoxyethenyl)-7,10-dimethyl-6-methylideneundec-4-ene;2-methylprop-2-enal
CID 145122629

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;(E)-2-methylbut-2-enal?
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;(E)-2-methylbut-2-enal (CID 145121885) 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;(E)-2-methylbut-2-enal.
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;(E)-2-methylbut-2-enal?
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;(E)-2-methylbut-2-enal is C/C=C(\C)C=O.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;(E)-2-methylbut-2-enal?
The InChIKey is GTUHDHGBZNOCSD-MERQNVJKSA-N. The full InChI is InChI=1S/C29H41FO2.C5H8O/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;1-3-5(2)4-6/h14-15,18-21H,4-9,12-13,16-17H2,1-3,10-11H3;3-4H,1-2H3/b15-14-,28-19-,29-18+;5-3+.
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;(E)-2-methylbut-2-enal?
(3Z,7E,11Z)-8-fluoro-2-methoxy-4-(2-methoxyethyl)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;(E)-2-methylbut-2-enal has a molecular weight of 524.76 g/mol, XLogP of 9.52, 17 rotatable bonds, 0 hydrogen bond donors, and 3 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;(E)-2-methylbut-2-enal is sourced from PubChem (CID 145121885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).