3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid

C31H46O12 — CID 121474293

About 3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid

3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid (PubChem CID 121474293) has the molecular formula C31H46O12 and a molecular weight of 610.70 g/mol. Its IUPAC name is 3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid
• PubChem CID: 121474293
• Molecular Formula: C31H46O12
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.30
• IUPAC Name: 3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid
• SMILES: COCC(C)(C)COC(=O)C(C)(C)COC(=O)c1cc(C(=O)O)cc(C(=O)OCC(C)(C)COC(=O)C(C)(C)COC)c1
• InChI: InChI=1S/C31H46O12/c1-28(2,14-38-9)16-42-27(37)31(7,8)19-41-25(35)22-12-20(23(32)33)11-21(13-22)24(34)40-15-29(3,4)17-43-26(36)30(5,6)18-39-10/h11-13H,14-19H2,1-10H3,(H,32,33)
• InChIKey: ONJJBGWHYZVLRR-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid?

The IUPAC name of 3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid (CID 121474293) is 3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid.

What is the SMILES notation for 3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid?

The canonical SMILES for 3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid is COCC(C)(C)COC(=O)C(C)(C)COC(=O)c1cc(C(=O)O)cc(C(=O)OCC(C)(C)COC(=O)C(C)(C)COC)c1.

What is the InChIKey of 3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid?

The InChIKey is ONJJBGWHYZVLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O12/c1-28(2,14-38-9)16-42-27(37)31(7,8)19-41-25(35)22-12-20(23(32)33)11-21(13-22)24(34)40-15-29(3,4)17-43-26(36)30(5,6)18-39-10/h11-13H,14-19H2,1-10H3,(H,32,33).

What are the key properties of 3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid?

3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid has a molecular weight of 610.70 g/mol, XLogP of 4.18, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-methoxy-2,2-dimethylpropanoyl)oxy-2,2-dimethylpropoxy]carbonyl-5-[3-(3-methoxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonylbenzoic acid is sourced from PubChem (CID 121474293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).