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

C29H46O3 — CID 145122197

IUPAC(4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;2-methylprop-2-enal
SMILESC=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(/OCCOC)C(=C)CC.C=C(C)C=O
InChIInChI=1S/C25H40O2.C4H6O/c1-10-19(3)12-13-21(5)22(6)14-15-23(7)24(8)18-25(20(4)11-2)27-17-16-26-9;1-4(2)3-5/h14-15,18-19,21H,4,6-8,10-13,16-17H2,1-3,5,9H3;3H,1H2,2H3/b15-14-,25-18+;
InChIKeyYMTYVXWFBBQARE-WJDHEGJQSA-N
MW442.68 g/mol
LogP7.95
Rot. Bonds16

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

(4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;2-methylprop-2-enal (PubChem CID 145122197) has the molecular formula C29H46O3 and a molecular weight of 442.68 g/mol. Its IUPAC name is (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;2-methylprop-2-enal.

Molecular Properties

Compound Name(4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;2-methylprop-2-enal
PubChem CID145122197
Molecular FormulaC29H46O3
Molecular Weight442.68 g/mol
Exact Mass442.34
IUPAC Name(4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;2-methylprop-2-enal
SMILESC=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(/OCCOC)C(=C)CC.C=C(C)C=O
InChIInChI=1S/C25H40O2.C4H6O/c1-10-19(3)12-13-21(5)22(6)14-15-23(7)24(8)18-25(20(4)11-2)27-17-16-26-9;1-4(2)3-5/h14-15,18-19,21H,4,6-8,10-13,16-17H2,1-3,5,9H3;3H,1H2,2H3/b15-14-,25-18+;
InChIKeyYMTYVXWFBBQARE-WJDHEGJQSA-N
XLogP7.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 57.95
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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Frequently Asked Questions

What is the IUPAC name of (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;2-methylprop-2-enal?
The IUPAC name of (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;2-methylprop-2-enal (CID 145122197) is (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;2-methylprop-2-enal.
What is the SMILES notation for (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;2-methylprop-2-enal?
The canonical SMILES for (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;2-methylprop-2-enal is C=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(/OCCOC)C(=C)CC.C=C(C)C=O.
What is the InChIKey of (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;2-methylprop-2-enal?
The InChIKey is YMTYVXWFBBQARE-WJDHEGJQSA-N. The full InChI is InChI=1S/C25H40O2.C4H6O/c1-10-19(3)12-13-21(5)22(6)14-15-23(7)24(8)18-25(20(4)11-2)27-17-16-26-9;1-4(2)3-5/h14-15,18-19,21H,4,6-8,10-13,16-17H2,1-3,5,9H3;3H,1H2,2H3/b15-14-,25-18+;.
What are the key properties of (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;2-methylprop-2-enal?
(4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;2-methylprop-2-enal has a molecular weight of 442.68 g/mol, XLogP of 7.95, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8Z)-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8-diene;2-methylprop-2-enal is sourced from PubChem (CID 145122197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).