bis(2-phenoxyethyl) pentanedioate

C21H24O6 — CID 91740573

IUPACbis(2-phenoxyethyl) pentanedioate
SMILESO=C(CCCC(=O)OCCOc1ccccc1)OCCOc1ccccc1
InChIInChI=1S/C21H24O6/c22-20(26-16-14-24-18-8-3-1-4-9-18)12-7-13-21(23)27-17-15-25-19-10-5-2-6-11-19/h1-6,8-11H,7,12-17H2
InChIKeyBXYFAGKNDXOYLC-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.40
Rot. Bonds12

About bis(2-phenoxyethyl) pentanedioate

bis(2-phenoxyethyl) pentanedioate (PubChem CID 91740573) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is bis(2-phenoxyethyl) pentanedioate.

Molecular Properties

Compound Namebis(2-phenoxyethyl) pentanedioate
PubChem CID91740573
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Namebis(2-phenoxyethyl) pentanedioate
SMILESO=C(CCCC(=O)OCCOc1ccccc1)OCCOc1ccccc1
InChIInChI=1S/C21H24O6/c22-20(26-16-14-24-18-8-3-1-4-9-18)12-7-13-21(23)27-17-15-25-19-10-5-2-6-11-19/h1-6,8-11H,7,12-17H2
InChIKeyBXYFAGKNDXOYLC-UHFFFAOYSA-N
XLogP3.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-phenoxyethyl) pentanedioate?
The IUPAC name of bis(2-phenoxyethyl) pentanedioate (CID 91740573) is bis(2-phenoxyethyl) pentanedioate.
What is the SMILES notation for bis(2-phenoxyethyl) pentanedioate?
The canonical SMILES for bis(2-phenoxyethyl) pentanedioate is O=C(CCCC(=O)OCCOc1ccccc1)OCCOc1ccccc1.
What is the InChIKey of bis(2-phenoxyethyl) pentanedioate?
The InChIKey is BXYFAGKNDXOYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c22-20(26-16-14-24-18-8-3-1-4-9-18)12-7-13-21(23)27-17-15-25-19-10-5-2-6-11-19/h1-6,8-11H,7,12-17H2.
What are the key properties of bis(2-phenoxyethyl) pentanedioate?
bis(2-phenoxyethyl) pentanedioate has a molecular weight of 372.42 g/mol, XLogP of 3.40, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenoxyethyl) pentanedioate is sourced from PubChem (CID 91740573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).