(4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal

C30H46O3 — CID 145122680

IUPAC(4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal
SMILESC=C(/C=C(/OCCOC)C(=C)CC)C(=C)/C(=C\C(=C)C(C)/C=C\C(C)CC)CC.C=CC=O
InChIInChI=1S/C27H42O2.C3H4O/c1-11-20(4)14-15-22(6)23(7)18-26(13-3)25(9)24(8)19-27(21(5)12-2)29-17-16-28-10;1-2-3-4/h14-15,18-20,22H,5,7-9,11-13,16-17H2,1-4,6,10H3;2-3H,1H2/b15-14-,26-18-,27-19+;
InChIKeyBJJFBTDTKHYWGU-DMVNWGEESA-N
MW454.70 g/mol
LogP8.11
Rot. Bonds16

About (4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal

(4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal (PubChem CID 145122680) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal.

Molecular Properties

Compound Name(4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal
PubChem CID145122680
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal
SMILESC=C(/C=C(/OCCOC)C(=C)CC)C(=C)/C(=C\C(=C)C(C)/C=C\C(C)CC)CC.C=CC=O
InChIInChI=1S/C27H42O2.C3H4O/c1-11-20(4)14-15-22(6)23(7)18-26(13-3)25(9)24(8)19-27(21(5)12-2)29-17-16-28-10;1-2-3-4/h14-15,18-20,22H,5,7-9,11-13,16-17H2,1-4,6,10H3;2-3H,1H2/b15-14-,26-18-,27-19+;
InChIKeyBJJFBTDTKHYWGU-DMVNWGEESA-N
XLogP8.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 58.11
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal?
The IUPAC name of (4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal (CID 145122680) is (4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal.
What is the SMILES notation for (4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal?
The canonical SMILES for (4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal is C=C(/C=C(/OCCOC)C(=C)CC)C(=C)/C(=C\C(=C)C(C)/C=C\C(C)CC)CC.C=CC=O.
What is the InChIKey of (4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal?
The InChIKey is BJJFBTDTKHYWGU-DMVNWGEESA-N. The full InChI is InChI=1S/C27H42O2.C3H4O/c1-11-20(4)14-15-22(6)23(7)18-26(13-3)25(9)24(8)19-27(21(5)12-2)29-17-16-28-10;1-2-3-4/h14-15,18-20,22H,5,7-9,11-13,16-17H2,1-4,6,10H3;2-3H,1H2/b15-14-,26-18-,27-19+;.
What are the key properties of (4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal?
(4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal has a molecular weight of 454.70 g/mol, XLogP of 8.11, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8Z,12Z)-8-ethyl-4-(2-methoxyethoxy)-11,14-dimethyl-3,6,7,10-tetramethylidenehexadeca-4,8,12-triene;prop-2-enal is sourced from PubChem (CID 145122680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).