(4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal

C28H44O3 — CID 145122813

IUPAC(4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal
SMILESC=C(/C=C(/OCCOC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)CC.C=C(C)C=O
InChIInChI=1S/C24H38O2.C4H6O/c1-10-19(4)17-24(26-16-15-25-9)23(8)22(7)14-13-21(6)20(5)12-11-18(2)3;1-4(2)3-5/h13-14,17-18,20H,4,6-8,10-12,15-16H2,1-3,5,9H3;3H,1H2,2H3/b14-13-,24-17+;
InChIKeyZUZBQXIDBGTTEY-YDRWPYMCSA-N
MW428.66 g/mol
LogP7.56
Rot. Bonds15

About (4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal

(4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal (PubChem CID 145122813) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is (4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal.

Molecular Properties

Compound Name(4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal
PubChem CID145122813
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name(4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal
SMILESC=C(/C=C(/OCCOC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)CC.C=C(C)C=O
InChIInChI=1S/C24H38O2.C4H6O/c1-10-19(4)17-24(26-16-15-25-9)23(8)22(7)14-13-21(6)20(5)12-11-18(2)3;1-4(2)3-5/h13-14,17-18,20H,4,6-8,10-12,15-16H2,1-3,5,9H3;3H,1H2,2H3/b14-13-,24-17+;
InChIKeyZUZBQXIDBGTTEY-YDRWPYMCSA-N
XLogP7.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 57.56
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,7Z)-2-methoxy-3-(2-methoxyethoxy)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene
CID 145122369
(3Z,7Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene
CID 144676252
(3Z)-8-methoxy-2,6-dimethyl-5-methylideneocta-1,3-diene
CID 145192071
(3Z)-2,6,9-trimethyl-5-methylidenedeca-1,3-diene
CID 142315243
(3Z)-6,9-dimethyl-2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxy-5-methylidenedeca-1,3-diene
CID 144754217
(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene
CID 176948900
(3Z,7Z)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene
CID 143727055
(3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene;propane
CID 142281976
(3E)-9-methoxy-4-(2-methoxyethoxy)-2,6-dimethyl-5-methylidenedeca-1,3-diene
CID 145122200
(3Z,7Z)-2,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7,14-tetraene
CID 145009658
[(3Z,7Z,11Z)-3-(1-methoxyethenyl)-8,14,17-trimethyl-5,6,9,10,13-pentamethylidenenonadeca-3,7,11-trienyl] formate;2-methylprop-1-ene
CID 145122378
2-methoxyethanamine;2-methylprop-2-enal
CID 144696365

Frequently Asked Questions

What is the IUPAC name of (4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal?
The IUPAC name of (4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal (CID 145122813) is (4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal.
What is the SMILES notation for (4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal?
The canonical SMILES for (4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal is C=C(/C=C(/OCCOC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)CC.C=C(C)C=O.
What is the InChIKey of (4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal?
The InChIKey is ZUZBQXIDBGTTEY-YDRWPYMCSA-N. The full InChI is InChI=1S/C24H38O2.C4H6O/c1-10-19(4)17-24(26-16-15-25-9)23(8)22(7)14-13-21(6)20(5)12-11-18(2)3;1-4(2)3-5/h13-14,17-18,20H,4,6-8,10-12,15-16H2,1-3,5,9H3;3H,1H2,2H3/b14-13-,24-17+;.
What are the key properties of (4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal?
(4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal has a molecular weight of 428.66 g/mol, XLogP of 7.56, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8Z)-5-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenepentadeca-4,8-diene;2-methylprop-2-enal is sourced from PubChem (CID 145122813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).