bis(4-nonylphenyl) benzene-1,4-dicarboxylate

C38H50O4 — CID 67880901

IUPACbis(4-nonylphenyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCCCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C38H50O4/c1-3-5-7-9-11-13-15-17-31-19-27-35(28-20-31)41-37(39)33-23-25-34(26-24-33)38(40)42-36-29-21-32(22-30-36)18-16-14-12-10-8-6-4-2/h19-30H,3-18H2,1-2H3
InChIKeyQKENDFSAHFWJGY-UHFFFAOYSA-N
MW570.81 g/mol
LogP10.71
Rot. Bonds20

About bis(4-nonylphenyl) benzene-1,4-dicarboxylate

bis(4-nonylphenyl) benzene-1,4-dicarboxylate (PubChem CID 67880901) has the molecular formula C38H50O4 and a molecular weight of 570.81 g/mol. Its IUPAC name is bis(4-nonylphenyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-nonylphenyl) benzene-1,4-dicarboxylate
PubChem CID67880901
Molecular FormulaC38H50O4
Molecular Weight570.81 g/mol
Exact Mass570.37
IUPAC Namebis(4-nonylphenyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCCCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C38H50O4/c1-3-5-7-9-11-13-15-17-31-19-27-35(28-20-31)41-37(39)33-23-25-34(26-24-33)38(40)42-36-29-21-32(22-30-36)18-16-14-12-10-8-6-4-2/h19-30H,3-18H2,1-2H3
InChIKeyQKENDFSAHFWJGY-UHFFFAOYSA-N
XLogP10.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-nonylphenyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(4-nonylphenyl) benzene-1,4-dicarboxylate (CID 67880901) is bis(4-nonylphenyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(4-nonylphenyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(4-nonylphenyl) benzene-1,4-dicarboxylate is CCCCCCCCCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CCCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of bis(4-nonylphenyl) benzene-1,4-dicarboxylate?
The InChIKey is QKENDFSAHFWJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O4/c1-3-5-7-9-11-13-15-17-31-19-27-35(28-20-31)41-37(39)33-23-25-34(26-24-33)38(40)42-36-29-21-32(22-30-36)18-16-14-12-10-8-6-4-2/h19-30H,3-18H2,1-2H3.
What are the key properties of bis(4-nonylphenyl) benzene-1,4-dicarboxylate?
bis(4-nonylphenyl) benzene-1,4-dicarboxylate has a molecular weight of 570.81 g/mol, XLogP of 10.71, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nonylphenyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 67880901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).