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

C35H52O3 — CID 145122826

IUPAC(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal
SMILESC=C(/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(/OCCOC)C(=C)CC.C=CC=O
InChIInChI=1S/C32H48O2.C3H4O/c1-13-24(5)32(34-20-19-33-12)22-29(10)28(9)21-31(14-2)30(11)27(8)18-17-26(7)25(6)16-15-23(3)4;1-2-3-4/h17-18,21-23,25H,5,7-11,13-16,19-20H2,1-4,6,12H3;2-3H,1H2/b18-17-,31-21-,32-22+;
InChIKeyOICAKJRWEQGLAW-FBTXKSRESA-N
MW520.80 g/mol
LogP9.62
Rot. Bonds19

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

(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal (PubChem CID 145122826) has the molecular formula C35H52O3 and a molecular weight of 520.80 g/mol. Its IUPAC name is (4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal.

Molecular Properties

Compound Name(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal
PubChem CID145122826
Molecular FormulaC35H52O3
Molecular Weight520.80 g/mol
Exact Mass520.39
IUPAC Name(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal
SMILESC=C(/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(/OCCOC)C(=C)CC.C=CC=O
InChIInChI=1S/C32H48O2.C3H4O/c1-13-24(5)32(34-20-19-33-12)22-29(10)28(9)21-31(14-2)30(11)27(8)18-17-26(7)25(6)16-15-23(3)4;1-2-3-4/h17-18,21-23,25H,5,7-11,13-16,19-20H2,1-4,6,12H3;2-3H,1H2/b18-17-,31-21-,32-22+;
InChIKeyOICAKJRWEQGLAW-FBTXKSRESA-N
XLogP9.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 59.62
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 (4E,8Z,12Z)-9-ethyl-4-(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 (4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal?
The IUPAC name of (4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal (CID 145122826) is (4E,8Z,12Z)-9-ethyl-4-(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 (4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal?
The canonical SMILES for (4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal is C=C(/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(/OCCOC)C(=C)CC.C=CC=O.
What is the InChIKey of (4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal?
The InChIKey is OICAKJRWEQGLAW-FBTXKSRESA-N. The full InChI is InChI=1S/C32H48O2.C3H4O/c1-13-24(5)32(34-20-19-33-12)22-29(10)28(9)21-31(14-2)30(11)27(8)18-17-26(7)25(6)16-15-23(3)4;1-2-3-4/h17-18,21-23,25H,5,7-11,13-16,19-20H2,1-4,6,12H3;2-3H,1H2/b18-17-,31-21-,32-22+;.
What are the key properties of (4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal?
(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal has a molecular weight of 520.80 g/mol, XLogP of 9.62, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal is sourced from PubChem (CID 145122826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).