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

C33H48O3 — CID 145122301

IUPAC(4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-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=CC=O
InChIInChI=1S/C30H44O2.C3H4O/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;1-2-3-4/h14,16-18,21-22,24H,4,6-10,12-13,15,19-20H2,1-3,5,11H3;2-3H,1H2/b16-14-,18-17-,30-21+;
InChIKeyRUIQWSZOXYKIPK-IEYHYGDBSA-N
MW492.74 g/mol
LogP8.84
Rot. Bonds18

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

(4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal (PubChem CID 145122301) has the molecular formula C33H48O3 and a molecular weight of 492.74 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;prop-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;prop-2-enal
PubChem CID145122301
Molecular FormulaC33H48O3
Molecular Weight492.74 g/mol
Exact Mass492.36
IUPAC Name(4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-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=CC=O
InChIInChI=1S/C30H44O2.C3H4O/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;1-2-3-4/h14,16-18,21-22,24H,4,6-10,12-13,15,19-20H2,1-3,5,11H3;2-3H,1H2/b16-14-,18-17-,30-21+;
InChIKeyRUIQWSZOXYKIPK-IEYHYGDBSA-N
XLogP8.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 58.84
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;prop-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;prop-2-enal (CID 145122301) is (4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-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;prop-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;prop-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=CC=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;prop-2-enal?
The InChIKey is RUIQWSZOXYKIPK-IEYHYGDBSA-N. The full InChI is InChI=1S/C30H44O2.C3H4O/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;1-2-3-4/h14,16-18,21-22,24H,4,6-10,12-13,15,19-20H2,1-3,5,11H3;2-3H,1H2/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;prop-2-enal?
(4Z,8E,12Z)-9-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal has a molecular weight of 492.74 g/mol, XLogP of 8.84, 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;prop-2-enal is sourced from PubChem (CID 145122301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).