[9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate

C46H54O8 — CID 58586889

About [9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate

[9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate (PubChem CID 58586889) has the molecular formula C46H54O8 and a molecular weight of 734.93 g/mol. Its IUPAC name is [9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate.

Molecular Properties

• Compound Name: [9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate
• PubChem CID: 58586889
• Molecular Formula: C46H54O8
• Molecular Weight: 734.93 g/mol
• Exact Mass: 734.38
• IUPAC Name: [9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate
• SMILES: CCCCCCCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OCCCCOCC5(C)COC5)cc4)ccc2-3)cc1
• InChI: InChI=1S/C46H54O8/c1-4-5-6-7-8-9-10-26-51-36-17-13-34(14-18-36)44(47)53-38-21-23-40-41-24-22-39(29-43(41)33(2)42(40)28-38)54-45(48)35-15-19-37(20-16-35)52-27-12-11-25-49-30-46(3)31-50-32-46/h13-24,28-29,33H,4-12,25-27,30-32H2,1-3H3
• InChIKey: VWGZNWWBQHDASN-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.93
LogP ≤ 5	10.60
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate?

The IUPAC name of [9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate (CID 58586889) is [9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate.

What is the SMILES notation for [9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate?

The canonical SMILES for [9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate is CCCCCCCCCOc1ccc(C(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)c4ccc(OCCCCOCC5(C)COC5)cc4)ccc2-3)cc1.

What is the InChIKey of [9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate?

The InChIKey is VWGZNWWBQHDASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54O8/c1-4-5-6-7-8-9-10-26-51-36-17-13-34(14-18-36)44(47)53-38-21-23-40-41-24-22-39(29-43(41)33(2)42(40)28-38)54-45(48)35-15-19-37(20-16-35)52-27-12-11-25-49-30-46(3)31-50-32-46/h13-24,28-29,33H,4-12,25-27,30-32H2,1-3H3.

What are the key properties of [9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate?

[9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate has a molecular weight of 734.93 g/mol, XLogP of 10.60, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [9-methyl-7-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9H-fluoren-2-yl] 4-nonoxybenzoate is sourced from PubChem (CID 58586889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).