bis(2-nonylphenyl) pentanedioate

C35H52O4 — CID 3023193

IUPACbis(2-nonylphenyl) pentanedioate
SMILESCCCCCCCCCc1ccccc1OC(=O)CCCC(=O)Oc1ccccc1CCCCCCCCC
InChIInChI=1S/C35H52O4/c1-3-5-7-9-11-13-15-22-30-24-17-19-26-32(30)38-34(36)28-21-29-35(37)39-33-27-20-18-25-31(33)23-16-14-12-10-8-6-4-2/h17-20,24-27H,3-16,21-23,28-29H2,1-2H3
InChIKeyXOLPFCCYOWNLPE-UHFFFAOYSA-N
MW536.80 g/mol
LogP9.95
Rot. Bonds22

About bis(2-nonylphenyl) pentanedioate

bis(2-nonylphenyl) pentanedioate (PubChem CID 3023193) has the molecular formula C35H52O4 and a molecular weight of 536.80 g/mol. Its IUPAC name is bis(2-nonylphenyl) pentanedioate.

Molecular Properties

Compound Namebis(2-nonylphenyl) pentanedioate
PubChem CID3023193
Molecular FormulaC35H52O4
Molecular Weight536.80 g/mol
Exact Mass536.39
IUPAC Namebis(2-nonylphenyl) pentanedioate
SMILESCCCCCCCCCc1ccccc1OC(=O)CCCC(=O)Oc1ccccc1CCCCCCCCC
InChIInChI=1S/C35H52O4/c1-3-5-7-9-11-13-15-22-30-24-17-19-26-32(30)38-34(36)28-21-29-35(37)39-33-27-20-18-25-31(33)23-16-14-12-10-8-6-4-2/h17-20,24-27H,3-16,21-23,28-29H2,1-2H3
InChIKeyXOLPFCCYOWNLPE-UHFFFAOYSA-N
XLogP9.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.80
LogP ≤ 59.95
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(2-nonylphenyl) pentanedioate?
The IUPAC name of bis(2-nonylphenyl) pentanedioate (CID 3023193) is bis(2-nonylphenyl) pentanedioate.
What is the SMILES notation for bis(2-nonylphenyl) pentanedioate?
The canonical SMILES for bis(2-nonylphenyl) pentanedioate is CCCCCCCCCc1ccccc1OC(=O)CCCC(=O)Oc1ccccc1CCCCCCCCC.
What is the InChIKey of bis(2-nonylphenyl) pentanedioate?
The InChIKey is XOLPFCCYOWNLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O4/c1-3-5-7-9-11-13-15-22-30-24-17-19-26-32(30)38-34(36)28-21-29-35(37)39-33-27-20-18-25-31(33)23-16-14-12-10-8-6-4-2/h17-20,24-27H,3-16,21-23,28-29H2,1-2H3.
What are the key properties of bis(2-nonylphenyl) pentanedioate?
bis(2-nonylphenyl) pentanedioate has a molecular weight of 536.80 g/mol, XLogP of 9.95, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-nonylphenyl) pentanedioate is sourced from PubChem (CID 3023193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).