acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene

C31H50O3 — CID 145122178

About acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene

acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene (PubChem CID 145122178) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene.

Molecular Properties

• Compound Name: acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene
• PubChem CID: 145122178
• Molecular Formula: C31H50O3
• Molecular Weight: 470.74 g/mol
• Exact Mass: 470.38
• IUPAC Name: acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene
• SMILES: C=C(/C=C(/C)C(=C)C(C)/C=C\C(C)CC)C(=C)/C=C(/CCCOC)C(=C)OC.C=CC.CC=O
• InChI: InChI=1S/C26H40O2.C3H6.C2H4O/c1-11-19(2)14-15-20(3)24(7)23(6)17-21(4)22(5)18-26(25(8)28-10)13-12-16-27-9;1-3-2;1-2-3/h14-15,17-20H,4-5,7-8,11-13,16H2,1-3,6,9-10H3;3H,1H2,2H3;2H,1H3/b15-14-,23-17-,26-18-
• InChIKey: ITPYNUJMOXWGTJ-BWOCKUCDSA-N
• XLogP: 8.75
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.74
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene?

The IUPAC name of acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene (CID 145122178) is acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene.

What is the SMILES notation for acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene?

The canonical SMILES for acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene is C=C(/C=C(/C)C(=C)C(C)/C=C\C(C)CC)C(=C)/C=C(/CCCOC)C(=C)OC.C=CC.CC=O.

What is the InChIKey of acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene?

The InChIKey is ITPYNUJMOXWGTJ-BWOCKUCDSA-N. The full InChI is InChI=1S/C26H40O2.C3H6.C2H4O/c1-11-19(2)14-15-20(3)24(7)23(6)17-21(4)22(5)18-26(25(8)28-10)13-12-16-27-9;1-3-2;1-2-3/h14-15,17-20H,4-5,7-8,11-13,16H2,1-3,6,9-10H3;3H,1H2,2H3;2H,1H3/b15-14-,23-17-,26-18-;;.

What are the key properties of acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene?

acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene has a molecular weight of 470.74 g/mol, XLogP of 8.75, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;(4Z,8Z,12Z)-1-methoxy-4-(1-methoxyethenyl)-9,11,14-trimethyl-6,7,10-trimethylidenehexadeca-4,8,12-triene;prop-1-ene is sourced from PubChem (CID 145122178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).