bis(2-propan-2-yloxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

C28H36O8 — CID 71579847

IUPACbis(2-propan-2-yloxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCC(C)OCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOC(C)C)C1c1ccc(O)cc1
InChIInChI=1S/C28H36O8/c1-17(2)33-13-15-35-27(31)25-23(19-5-9-21(29)10-6-19)26(28(32)36-16-14-34-18(3)4)24(25)20-7-11-22(30)12-8-20/h5-12,17-18,23-26,29-30H,13-16H2,1-4H3
InChIKeyNFPHPTJRNPRGCG-UHFFFAOYSA-N
MW500.59 g/mol
LogP4.15
Rot. Bonds12

About bis(2-propan-2-yloxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

bis(2-propan-2-yloxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (PubChem CID 71579847) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is bis(2-propan-2-yloxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-propan-2-yloxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID71579847
Molecular FormulaC28H36O8
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Namebis(2-propan-2-yloxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCC(C)OCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOC(C)C)C1c1ccc(O)cc1
InChIInChI=1S/C28H36O8/c1-17(2)33-13-15-35-27(31)25-23(19-5-9-21(29)10-6-19)26(28(32)36-16-14-34-18(3)4)24(25)20-7-11-22(30)12-8-20/h5-12,17-18,23-26,29-30H,13-16H2,1-4H3
InChIKeyNFPHPTJRNPRGCG-UHFFFAOYSA-N
XLogP4.15
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-propan-2-yloxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The IUPAC name of bis(2-propan-2-yloxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (CID 71579847) is bis(2-propan-2-yloxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-propan-2-yloxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The canonical SMILES for bis(2-propan-2-yloxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is CC(C)OCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOC(C)C)C1c1ccc(O)cc1.
What is the InChIKey of bis(2-propan-2-yloxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The InChIKey is NFPHPTJRNPRGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O8/c1-17(2)33-13-15-35-27(31)25-23(19-5-9-21(29)10-6-19)26(28(32)36-16-14-34-18(3)4)24(25)20-7-11-22(30)12-8-20/h5-12,17-18,23-26,29-30H,13-16H2,1-4H3.
What are the key properties of bis(2-propan-2-yloxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
bis(2-propan-2-yloxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate has a molecular weight of 500.59 g/mol, XLogP of 4.15, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propan-2-yloxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 71579847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).