13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal

C38H62O5 — CID 173348551

About 13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal

13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal (PubChem CID 173348551) has the molecular formula C38H62O5 and a molecular weight of 598.91 g/mol. Its IUPAC name is 13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal.

Molecular Properties

• Compound Name: 13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal
• PubChem CID: 173348551
• Molecular Formula: C38H62O5
• Molecular Weight: 598.91 g/mol
• Exact Mass: 598.46
• IUPAC Name: 13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal
• SMILES: CCOC(C)C(OC(C(C)=CCCC(C)=CCCC(C)=CC=O)C(C)OCC)C(C)=CCCC(C)=CCCC(C)=CC=O
• InChI: InChI=1S/C38H62O5/c1-11-41-35(9)37(33(7)23-15-21-29(3)17-13-19-31(5)25-27-39)43-38(36(10)42-12-2)34(8)24-16-22-30(4)18-14-20-32(6)26-28-40/h17-18,23-28,35-38H,11-16,19-22H2,1-10H3
• InChIKey: KKDDZJXRQXDZIL-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.91
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal?

The IUPAC name of 13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal (CID 173348551) is 13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal.

What is the SMILES notation for 13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal?

The canonical SMILES for 13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal is CCOC(C)C(OC(C(C)=CCCC(C)=CCCC(C)=CC=O)C(C)OCC)C(C)=CCCC(C)=CCCC(C)=CC=O.

What is the InChIKey of 13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal?

The InChIKey is KKDDZJXRQXDZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O5/c1-11-41-35(9)37(33(7)23-15-21-29(3)17-13-19-31(5)25-27-39)43-38(36(10)42-12-2)34(8)24-16-22-30(4)18-14-20-32(6)26-28-40/h17-18,23-28,35-38H,11-16,19-22H2,1-10H3.

What are the key properties of 13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal?

13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal has a molecular weight of 598.91 g/mol, XLogP of 9.79, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal is sourced from PubChem (CID 173348551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).