bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate

C36H46O5 — CID 22679071

IUPACbis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate
SMILESCC(C)(C)c1cc(OC(=O)c2cc(O)cc(C(=O)Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C36H46O5/c1-33(2,3)24-16-25(34(4,5)6)19-29(18-24)40-31(38)22-13-23(15-28(37)14-22)32(39)41-30-20-26(35(7,8)9)17-27(21-30)36(10,11)12/h13-21,37H,1-12H3
InChIKeyVMFZZWYDYUBOSW-UHFFFAOYSA-N
MW558.76 g/mol
LogP9.02
Rot. Bonds4

About bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate

bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate (PubChem CID 22679071) has the molecular formula C36H46O5 and a molecular weight of 558.76 g/mol. Its IUPAC name is bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate
PubChem CID22679071
Molecular FormulaC36H46O5
Molecular Weight558.76 g/mol
Exact Mass558.33
IUPAC Namebis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate
SMILESCC(C)(C)c1cc(OC(=O)c2cc(O)cc(C(=O)Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C36H46O5/c1-33(2,3)24-16-25(34(4,5)6)19-29(18-24)40-31(38)22-13-23(15-28(37)14-22)32(39)41-30-20-26(35(7,8)9)17-27(21-30)36(10,11)12/h13-21,37H,1-12H3
InChIKeyVMFZZWYDYUBOSW-UHFFFAOYSA-N
XLogP9.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate (CID 22679071) is bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate is CC(C)(C)c1cc(OC(=O)c2cc(O)cc(C(=O)Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is VMFZZWYDYUBOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O5/c1-33(2,3)24-16-25(34(4,5)6)19-29(18-24)40-31(38)22-13-23(15-28(37)14-22)32(39)41-30-20-26(35(7,8)9)17-27(21-30)36(10,11)12/h13-21,37H,1-12H3.
What are the key properties of bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate?
bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 558.76 g/mol, XLogP of 9.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-ditert-butylphenyl) 5-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 22679071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).