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

C30H40O8 — CID 71579943

IUPACbis(2-butoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCCCCOCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOCCCC)C1c1ccc(O)cc1
InChIInChI=1S/C30H40O8/c1-3-5-15-35-17-19-37-29(33)27-25(21-7-11-23(31)12-8-21)28(26(27)22-9-13-24(32)14-10-22)30(34)38-20-18-36-16-6-4-2/h7-14,25-28,31-32H,3-6,15-20H2,1-2H3
InChIKeyJIQJDACQBJMEKH-UHFFFAOYSA-N
MW528.64 g/mol
LogP4.93
Rot. Bonds16

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

bis(2-butoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (PubChem CID 71579943) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is bis(2-butoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-butoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID71579943
Molecular FormulaC30H40O8
Molecular Weight528.64 g/mol
Exact Mass528.27
IUPAC Namebis(2-butoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCCCCOCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOCCCC)C1c1ccc(O)cc1
InChIInChI=1S/C30H40O8/c1-3-5-15-35-17-19-37-29(33)27-25(21-7-11-23(31)12-8-21)28(26(27)22-9-13-24(32)14-10-22)30(34)38-20-18-36-16-6-4-2/h7-14,25-28,31-32H,3-6,15-20H2,1-2H3
InChIKeyJIQJDACQBJMEKH-UHFFFAOYSA-N
XLogP4.93
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 54.93
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-butoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The IUPAC name of bis(2-butoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (CID 71579943) is bis(2-butoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-butoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The canonical SMILES for bis(2-butoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is CCCCOCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOCCCC)C1c1ccc(O)cc1.
What is the InChIKey of bis(2-butoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The InChIKey is JIQJDACQBJMEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O8/c1-3-5-15-35-17-19-37-29(33)27-25(21-7-11-23(31)12-8-21)28(26(27)22-9-13-24(32)14-10-22)30(34)38-20-18-36-16-6-4-2/h7-14,25-28,31-32H,3-6,15-20H2,1-2H3.
What are the key properties of bis(2-butoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
bis(2-butoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate has a molecular weight of 528.64 g/mol, XLogP of 4.93, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 71579943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).