acetaldehyde;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene

C31H46O3 — CID 145122212

About acetaldehyde;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene

acetaldehyde;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene (PubChem CID 145122212) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is acetaldehyde;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene.

Molecular Properties

• Compound Name: acetaldehyde;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene
• PubChem CID: 145122212
• Molecular Formula: C31H46O3
• Molecular Weight: 466.71 g/mol
• Exact Mass: 466.34
• IUPAC Name: acetaldehyde;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene
• SMILES: C=C(C)/C=C\C(=C)C(=C)/C=C(/CC)C(=C)C(=C)/C=C(/OCCOC)C(=C)CC.C=CC.CC=O
• InChI: InChI=1S/C26H36O2.C3H6.C2H4O/c1-11-20(5)26(28-16-15-27-10)18-23(8)24(9)25(12-2)17-22(7)21(6)14-13-19(3)4;1-3-2;1-2-3/h13-14,17-18H,3,5-9,11-12,15-16H2,1-2,4,10H3;3H,1H2,2H3;2H,1H3/b14-13-,25-17-,26-18+
• InChIKey: TYMYQYNSJQOBNC-PPJRKNNASA-N
• XLogP: 8.59
• 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	466.71
LogP ≤ 5	8.59
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;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene?

The IUPAC name of acetaldehyde;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene (CID 145122212) is acetaldehyde;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene.

What is the SMILES notation for acetaldehyde;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene?

The canonical SMILES for acetaldehyde;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene is C=C(C)/C=C\C(=C)C(=C)/C=C(/CC)C(=C)C(=C)/C=C(/OCCOC)C(=C)CC.C=CC.CC=O.

What is the InChIKey of acetaldehyde;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene?

The InChIKey is TYMYQYNSJQOBNC-PPJRKNNASA-N. The full InChI is InChI=1S/C26H36O2.C3H6.C2H4O/c1-11-20(5)26(28-16-15-27-10)18-23(8)24(9)25(12-2)17-22(7)21(6)14-13-19(3)4;1-3-2;1-2-3/h13-14,17-18H,3,5-9,11-12,15-16H2,1-2,4,10H3;3H,1H2,2H3;2H,1H3/b14-13-,25-17-,26-18+;;.

What are the key properties of acetaldehyde;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene?

acetaldehyde;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene has a molecular weight of 466.71 g/mol, XLogP of 8.59, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;(3Z,7Z,11E)-8-ethyl-12-(2-methoxyethoxy)-2-methyl-5,6,9,10,13-pentamethylidenepentadeca-1,3,7,11-tetraene;prop-1-ene is sourced from PubChem (CID 145122212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).