[3-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-oxo-1-propan-2-yloxypropan-2-yl] tetradecanoate

C37H54O7 — CID 174644687

About [3-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-oxo-1-propan-2-yloxypropan-2-yl] tetradecanoate

[3-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-oxo-1-propan-2-yloxypropan-2-yl] tetradecanoate (PubChem CID 174644687) has the molecular formula C37H54O7 and a molecular weight of 610.83 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-oxo-1-propan-2-yloxypropan-2-yl] tetradecanoate.

Molecular Properties

• Compound Name: [3-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-oxo-1-propan-2-yloxypropan-2-yl] tetradecanoate
• PubChem CID: 174644687
• Molecular Formula: C37H54O7
• Molecular Weight: 610.83 g/mol
• Exact Mass: 610.39
• IUPAC Name: [3-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-oxo-1-propan-2-yloxypropan-2-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OC(Cc1ccc2c(c1)OCO2)(C(=O)OC(C)C)c1cc(C(C)C)c(O)cc1C
• InChI: InChI=1S/C37H54O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-35(39)44-37(36(40)43-27(4)5,24-29-19-20-33-34(22-29)42-25-41-33)31-23-30(26(2)3)32(38)21-28(31)6/h19-23,26-27,38H,7-18,24-25H2,1-6H3
• InChIKey: LSEFFZOTXNYBEY-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.83
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-oxo-1-propan-2-yloxypropan-2-yl] tetradecanoate?

The IUPAC name of [3-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-oxo-1-propan-2-yloxypropan-2-yl] tetradecanoate (CID 174644687) is [3-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-oxo-1-propan-2-yloxypropan-2-yl] tetradecanoate.

What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-oxo-1-propan-2-yloxypropan-2-yl] tetradecanoate?

The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-oxo-1-propan-2-yloxypropan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC(Cc1ccc2c(c1)OCO2)(C(=O)OC(C)C)c1cc(C(C)C)c(O)cc1C.

What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-oxo-1-propan-2-yloxypropan-2-yl] tetradecanoate?

The InChIKey is LSEFFZOTXNYBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-35(39)44-37(36(40)43-27(4)5,24-29-19-20-33-34(22-29)42-25-41-33)31-23-30(26(2)3)32(38)21-28(31)6/h19-23,26-27,38H,7-18,24-25H2,1-6H3.

What are the key properties of [3-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-oxo-1-propan-2-yloxypropan-2-yl] tetradecanoate?

[3-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-oxo-1-propan-2-yloxypropan-2-yl] tetradecanoate has a molecular weight of 610.83 g/mol, XLogP of 9.19, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1,3-benzodioxol-5-yl)-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-oxo-1-propan-2-yloxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 174644687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).