2-[4-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-methoxyhexoxy)benzoate;prop-2-enal

C42H52O9 — CID 143264261

About 2-[4-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-methoxyhexoxy)benzoate;prop-2-enal

2-[4-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-methoxyhexoxy)benzoate;prop-2-enal (PubChem CID 143264261) has the molecular formula C42H52O9 and a molecular weight of 700.87 g/mol. Its IUPAC name is 2-[4-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-methoxyhexoxy)benzoate;prop-2-enal.

Molecular Properties

• Compound Name: 2-[4-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-methoxyhexoxy)benzoate;prop-2-enal
• PubChem CID: 143264261
• Molecular Formula: C42H52O9
• Molecular Weight: 700.87 g/mol
• Exact Mass: 700.36
• IUPAC Name: 2-[4-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-methoxyhexoxy)benzoate;prop-2-enal
• SMILES: C=CC(=C)OCCCCCCOc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OCCCCCCOC)cc3)cc2)cc1.C=CC=O
• InChI: InChI=1S/C39H48O8.C3H4O/c1-4-31(2)43-27-10-7-8-12-29-45-36-23-17-34(18-24-36)39(41)47-37-19-13-32(14-20-37)25-30-46-38(40)33-15-21-35(22-16-33)44-28-11-6-5-9-26-42-3;1-2-3-4/h4,13-24H,1-2,5-12,25-30H2,3H3;2-3H,1H2
• InChIKey: AVHKSIPNAJLHJP-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.87
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-methoxyhexoxy)benzoate;prop-2-enal?

The IUPAC name of 2-[4-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-methoxyhexoxy)benzoate;prop-2-enal (CID 143264261) is 2-[4-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-methoxyhexoxy)benzoate;prop-2-enal.

What is the SMILES notation for 2-[4-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-methoxyhexoxy)benzoate;prop-2-enal?

The canonical SMILES for 2-[4-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-methoxyhexoxy)benzoate;prop-2-enal is C=CC(=C)OCCCCCCOc1ccc(C(=O)Oc2ccc(CCOC(=O)c3ccc(OCCCCCCOC)cc3)cc2)cc1.C=CC=O.

What is the InChIKey of 2-[4-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-methoxyhexoxy)benzoate;prop-2-enal?

The InChIKey is AVHKSIPNAJLHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O8.C3H4O/c1-4-31(2)43-27-10-7-8-12-29-45-36-23-17-34(18-24-36)39(41)47-37-19-13-32(14-20-37)25-30-46-38(40)33-15-21-35(22-16-33)44-28-11-6-5-9-26-42-3;1-2-3-4/h4,13-24H,1-2,5-12,25-30H2,3H3;2-3H,1H2.

What are the key properties of 2-[4-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-methoxyhexoxy)benzoate;prop-2-enal?

2-[4-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-methoxyhexoxy)benzoate;prop-2-enal has a molecular weight of 700.87 g/mol, XLogP of 8.92, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-methoxyhexoxy)benzoate;prop-2-enal is sourced from PubChem (CID 143264261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).