3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid

C24H34O11 — CID 175213746

About 3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid

3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid (PubChem CID 175213746) has the molecular formula C24H34O11 and a molecular weight of 498.53 g/mol. Its IUPAC name is 3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid
• PubChem CID: 175213746
• Molecular Formula: C24H34O11
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.21
• IUPAC Name: 3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid
• SMILES: CC(C)(C)OC(=O)Oc1ccc(CC(OC(=O)OC(C)(C)C)C(=O)O)cc1OC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H34O11/c1-22(2,3)33-19(27)30-15-11-10-14(12-16(15)31-20(28)34-23(4,5)6)13-17(18(25)26)32-21(29)35-24(7,8)9/h10-12,17H,13H2,1-9H3,(H,25,26)
• InChIKey: SJFDTNLPTKLPFE-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid?

The IUPAC name of 3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid (CID 175213746) is 3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid.

What is the SMILES notation for 3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid?

The canonical SMILES for 3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid is CC(C)(C)OC(=O)Oc1ccc(CC(OC(=O)OC(C)(C)C)C(=O)O)cc1OC(=O)OC(C)(C)C.

What is the InChIKey of 3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid?

The InChIKey is SJFDTNLPTKLPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O11/c1-22(2,3)33-19(27)30-15-11-10-14(12-16(15)31-20(28)34-23(4,5)6)13-17(18(25)26)32-21(29)35-24(7,8)9/h10-12,17H,13H2,1-9H3,(H,25,26).

What are the key properties of 3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid?

3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid has a molecular weight of 498.53 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanoic acid is sourced from PubChem (CID 175213746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).