(4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;2-methylprop-2-enal

C34H50O3 — CID 145122415

IUPAC(4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;2-methylprop-2-enal
SMILESC=C(/C=C\C(=C)C(=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/C30H44O2.C4H6O/c1-12-23(4)14-16-26(7)28(9)21-30(32-20-19-31-11)29(10)27(8)18-17-25(6)24(5)15-13-22(2)3;1-4(2)3-5/h14,16-18,21-22,24H,4,6-10,12-13,15,19-20H2,1-3,5,11H3;3H,1H2,2H3/b16-14-,18-17-,30-21+;
InChIKeyFYBPCMKVDZBPPM-IEYHYGDBSA-N
MW506.77 g/mol
LogP9.23
Rot. Bonds18

About (4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;2-methylprop-2-enal

(4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;2-methylprop-2-enal (PubChem CID 145122415) has the molecular formula C34H50O3 and a molecular weight of 506.77 g/mol. Its IUPAC name is (4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;2-methylprop-2-enal.

Molecular Properties

Compound Name(4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;2-methylprop-2-enal
PubChem CID145122415
Molecular FormulaC34H50O3
Molecular Weight506.77 g/mol
Exact Mass506.38
IUPAC Name(4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;2-methylprop-2-enal
SMILESC=C(/C=C\C(=C)C(=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/C30H44O2.C4H6O/c1-12-23(4)14-16-26(7)28(9)21-30(32-20-19-31-11)29(10)27(8)18-17-25(6)24(5)15-13-22(2)3;1-4(2)3-5/h14,16-18,21-22,24H,4,6-10,12-13,15,19-20H2,1-3,5,11H3;3H,1H2,2H3/b16-14-,18-17-,30-21+;
InChIKeyFYBPCMKVDZBPPM-IEYHYGDBSA-N
XLogP9.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 59.23
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 (4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;2-methylprop-2-enal?
The IUPAC name of (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) is (4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;2-methylprop-2-enal.
What is the SMILES notation for (4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;2-methylprop-2-enal?
The canonical SMILES for (4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;2-methylprop-2-enal is C=C(/C=C\C(=C)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 (4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;2-methylprop-2-enal?
The InChIKey is FYBPCMKVDZBPPM-IEYHYGDBSA-N. The full InChI is InChI=1S/C30H44O2.C4H6O/c1-12-23(4)14-16-26(7)28(9)21-30(32-20-19-31-11)29(10)27(8)18-17-25(6)24(5)15-13-22(2)3;1-4(2)3-5/h14,16-18,21-22,24H,4,6-10,12-13,15,19-20H2,1-3,5,11H3;3H,1H2,2H3/b16-14-,18-17-,30-21+;.
What are the key properties of (4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;2-methylprop-2-enal?
(4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;2-methylprop-2-enal has a molecular weight of 506.77 g/mol, XLogP of 9.23, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;2-methylprop-2-enal is sourced from PubChem (CID 145122415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).