(4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal

C26H39FO2 — CID 145122428

IUPAC(4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal
SMILESC=C(/C=C(/COC)C(=C)CC)C(=C)/C(F)=C/C(=C)C(C)CCC(C)C.C=CC=O
InChIInChI=1S/C23H35FO.C3H4O/c1-10-17(4)22(15-25-9)13-20(7)21(8)23(24)14-19(6)18(5)12-11-16(2)3;1-2-3-4/h13-14,16,18H,4,6-8,10-12,15H2,1-3,5,9H3;2-3H,1H2/b22-13-,23-14+;
InChIKeyVWFKJGPACACJOR-GBGUYVQJSA-N
MW402.59 g/mol
LogP7.49
Rot. Bonds13

About (4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal

(4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal (PubChem CID 145122428) has the molecular formula C26H39FO2 and a molecular weight of 402.59 g/mol. Its IUPAC name is (4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal.

Molecular Properties

Compound Name(4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal
PubChem CID145122428
Molecular FormulaC26H39FO2
Molecular Weight402.59 g/mol
Exact Mass402.29
IUPAC Name(4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal
SMILESC=C(/C=C(/COC)C(=C)CC)C(=C)/C(F)=C/C(=C)C(C)CCC(C)C.C=CC=O
InChIInChI=1S/C23H35FO.C3H4O/c1-10-17(4)22(15-25-9)13-20(7)21(8)23(24)14-19(6)18(5)12-11-16(2)3;1-2-3-4/h13-14,16,18H,4,6-8,10-12,15H2,1-3,5,9H3;2-3H,1H2/b22-13-,23-14+;
InChIKeyVWFKJGPACACJOR-GBGUYVQJSA-N
XLogP7.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.59
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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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
(4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene
CID 145122429
(4E,8E,12Z)-8-fluoro-4-(methoxymethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene
CID 145122644
(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
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
ethane;formaldehyde;(4E,8Z)-4-(methoxymethyl)-8,11,14-trimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-1-ene
CID 145122179
(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
[(Z,2E)-8,11-dimethyl-3,4,7-trimethylidene-2-(2-methylidenebutylidene)dodec-5-enyl] 2-methylprop-2-enoate
CID 145122219
(5S)-1-fluoro-5-[(3E,7Z)-4-(methoxymethyl)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;formaldehyde;2-methylprop-1-ene
CID 145122225
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

Frequently Asked Questions

What is the IUPAC name of (4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal?
The IUPAC name of (4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal (CID 145122428) is (4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal.
What is the SMILES notation for (4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal?
The canonical SMILES for (4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal is C=C(/C=C(/COC)C(=C)CC)C(=C)/C(F)=C/C(=C)C(C)CCC(C)C.C=CC=O.
What is the InChIKey of (4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal?
The InChIKey is VWFKJGPACACJOR-GBGUYVQJSA-N. The full InChI is InChI=1S/C23H35FO.C3H4O/c1-10-17(4)22(15-25-9)13-20(7)21(8)23(24)14-19(6)18(5)12-11-16(2)3;1-2-3-4/h13-14,16,18H,4,6-8,10-12,15H2,1-3,5,9H3;2-3H,1H2/b22-13-,23-14+;.
What are the key properties of (4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal?
(4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal has a molecular weight of 402.59 g/mol, XLogP of 7.49, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-8-fluoro-4-(methoxymethyl)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;prop-2-enal is sourced from PubChem (CID 145122428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).