triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate

C32H40O12 — CID 139792037

About triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate

triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate (PubChem CID 139792037) has the molecular formula C32H40O12 and a molecular weight of 616.66 g/mol. Its IUPAC name is triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate.

Molecular Properties

• Compound Name: triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate
• PubChem CID: 139792037
• Molecular Formula: C32H40O12
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.25
• IUPAC Name: triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate
• SMILES: CCOC(=O)C(Cc1cccc2cccc(CC(C(=O)OCC)(C(=O)OCC)C(=O)OCC)c12)(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C32H40O12/c1-7-39-25(33)31(26(34)40-8-2,27(35)41-9-3)19-22-17-13-15-21-16-14-18-23(24(21)22)20-32(28(36)42-10-4,29(37)43-11-5)30(38)44-12-6/h13-18H,7-12,19-20H2,1-6H3
• InChIKey: QCTAMHYCFQPNLJ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate?

The IUPAC name of triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate (CID 139792037) is triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate.

What is the SMILES notation for triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate?

The canonical SMILES for triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate is CCOC(=O)C(Cc1cccc2cccc(CC(C(=O)OCC)(C(=O)OCC)C(=O)OCC)c12)(C(=O)OCC)C(=O)OCC.

What is the InChIKey of triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate?

The InChIKey is QCTAMHYCFQPNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O12/c1-7-39-25(33)31(26(34)40-8-2,27(35)41-9-3)19-22-17-13-15-21-16-14-18-23(24(21)22)20-32(28(36)42-10-4,29(37)43-11-5)30(38)44-12-6/h13-18H,7-12,19-20H2,1-6H3.

What are the key properties of triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate?

triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate has a molecular weight of 616.66 g/mol, XLogP of 3.28, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl 2-[8-[3-ethoxy-2,2-bis(ethoxycarbonyl)-3-oxopropyl]naphthalen-1-yl]ethane-1,1,1-tricarboxylate is sourced from PubChem (CID 139792037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).