2-[2-[2-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-undec-10-enyltridec-12-enoate

C46H72O8 — CID 68517061

About 2-[2-[2-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-undec-10-enyltridec-12-enoate

2-[2-[2-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-undec-10-enyltridec-12-enoate (PubChem CID 68517061) has the molecular formula C46H72O8 and a molecular weight of 753.07 g/mol. Its IUPAC name is 2-[2-[2-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-undec-10-enyltridec-12-enoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-undec-10-enyltridec-12-enoate
• PubChem CID: 68517061
• Molecular Formula: C46H72O8
• Molecular Weight: 753.07 g/mol
• Exact Mass: 752.52
• IUPAC Name: 2-[2-[2-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-undec-10-enyltridec-12-enoate
• SMILES: C=CCCCCCCCCCC(CCCCCCCCCC=C)C(=O)OCCOCCOCCOCCOC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1
• InChI: InChI=1S/C46H72O8/c1-5-7-9-11-13-15-17-19-21-23-40(24-22-20-18-16-14-12-10-8-6-2)46(48)54-36-34-52-32-30-50-29-31-51-33-35-53-45(47)39(3)41-25-26-43-38-44(49-4)28-27-42(43)37-41/h5-6,25-28,37-40H,1-2,7-24,29-36H2,3-4H3/t39-/m0/s1
• InChIKey: SZTXCTPYOKDATL-KDXMTYKHSA-N
• XLogP: 11.10
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.07
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-undec-10-enyltridec-12-enoate?

The IUPAC name of 2-[2-[2-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-undec-10-enyltridec-12-enoate (CID 68517061) is 2-[2-[2-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-undec-10-enyltridec-12-enoate.

What is the SMILES notation for 2-[2-[2-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-undec-10-enyltridec-12-enoate?

The canonical SMILES for 2-[2-[2-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-undec-10-enyltridec-12-enoate is C=CCCCCCCCCCC(CCCCCCCCCC=C)C(=O)OCCOCCOCCOCCOC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1.

What is the InChIKey of 2-[2-[2-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-undec-10-enyltridec-12-enoate?

The InChIKey is SZTXCTPYOKDATL-KDXMTYKHSA-N. The full InChI is InChI=1S/C46H72O8/c1-5-7-9-11-13-15-17-19-21-23-40(24-22-20-18-16-14-12-10-8-6-2)46(48)54-36-34-52-32-30-50-29-31-51-33-35-53-45(47)39(3)41-25-26-43-38-44(49-4)28-27-42(43)37-41/h5-6,25-28,37-40H,1-2,7-24,29-36H2,3-4H3/t39-/m0/s1.

What are the key properties of 2-[2-[2-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-undec-10-enyltridec-12-enoate?

2-[2-[2-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-undec-10-enyltridec-12-enoate has a molecular weight of 753.07 g/mol, XLogP of 11.10, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyethoxy]ethoxy]ethoxy]ethyl 2-undec-10-enyltridec-12-enoate is sourced from PubChem (CID 68517061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).