dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate

C29H28O8 — CID 10625322

About dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate

dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate (PubChem CID 10625322) has the molecular formula C29H28O8 and a molecular weight of 504.54 g/mol. Its IUPAC name is dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate
• PubChem CID: 10625322
• Molecular Formula: C29H28O8
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.18
• IUPAC Name: dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(C#CCCCCCC#Cc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1
• InChI: InChI=1S/C29H28O8/c1-34-26(30)22-14-20(15-23(18-22)27(31)35-2)12-10-8-6-5-7-9-11-13-21-16-24(28(32)36-3)19-25(17-21)29(33)37-4/h14-19H,5-9H2,1-4H3
• InChIKey: XNMRVHGQTURUAR-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate (CID 10625322) is dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C#CCCCCCC#Cc2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate?

The InChIKey is XNMRVHGQTURUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O8/c1-34-26(30)22-14-20(15-23(18-22)27(31)35-2)12-10-8-6-5-7-9-11-13-21-16-24(28(32)36-3)19-25(17-21)29(33)37-4/h14-19H,5-9H2,1-4H3.

What are the key properties of dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate?

dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate has a molecular weight of 504.54 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 10625322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).