bis(2-propylheptyl) oxolane-2,5-dicarboxylate

C26H48O5 — CID 122422493

IUPACbis(2-propylheptyl) oxolane-2,5-dicarboxylate
SMILESCCCCCC(CCC)COC(=O)C1CCC(C(=O)OCC(CCC)CCCCC)O1
InChIInChI=1S/C26H48O5/c1-5-9-11-15-21(13-7-3)19-29-25(27)23-17-18-24(31-23)26(28)30-20-22(14-8-4)16-12-10-6-2/h21-24H,5-20H2,1-4H3
InChIKeyCXWBZZWBASSGIZ-UHFFFAOYSA-N
MW440.67 g/mol
LogP6.61
Rot. Bonds18

About bis(2-propylheptyl) oxolane-2,5-dicarboxylate

bis(2-propylheptyl) oxolane-2,5-dicarboxylate (PubChem CID 122422493) has the molecular formula C26H48O5 and a molecular weight of 440.67 g/mol. Its IUPAC name is bis(2-propylheptyl) oxolane-2,5-dicarboxylate.

Molecular Properties

Compound Namebis(2-propylheptyl) oxolane-2,5-dicarboxylate
PubChem CID122422493
Molecular FormulaC26H48O5
Molecular Weight440.67 g/mol
Exact Mass440.35
IUPAC Namebis(2-propylheptyl) oxolane-2,5-dicarboxylate
SMILESCCCCCC(CCC)COC(=O)C1CCC(C(=O)OCC(CCC)CCCCC)O1
InChIInChI=1S/C26H48O5/c1-5-9-11-15-21(13-7-3)19-29-25(27)23-17-18-24(31-23)26(28)30-20-22(14-8-4)16-12-10-6-2/h21-24H,5-20H2,1-4H3
InChIKeyCXWBZZWBASSGIZ-UHFFFAOYSA-N
XLogP6.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-propylheptyl) oxolane-2,5-dicarboxylate?
The IUPAC name of bis(2-propylheptyl) oxolane-2,5-dicarboxylate (CID 122422493) is bis(2-propylheptyl) oxolane-2,5-dicarboxylate.
What is the SMILES notation for bis(2-propylheptyl) oxolane-2,5-dicarboxylate?
The canonical SMILES for bis(2-propylheptyl) oxolane-2,5-dicarboxylate is CCCCCC(CCC)COC(=O)C1CCC(C(=O)OCC(CCC)CCCCC)O1.
What is the InChIKey of bis(2-propylheptyl) oxolane-2,5-dicarboxylate?
The InChIKey is CXWBZZWBASSGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O5/c1-5-9-11-15-21(13-7-3)19-29-25(27)23-17-18-24(31-23)26(28)30-20-22(14-8-4)16-12-10-6-2/h21-24H,5-20H2,1-4H3.
What are the key properties of bis(2-propylheptyl) oxolane-2,5-dicarboxylate?
bis(2-propylheptyl) oxolane-2,5-dicarboxylate has a molecular weight of 440.67 g/mol, XLogP of 6.61, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propylheptyl) oxolane-2,5-dicarboxylate is sourced from PubChem (CID 122422493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).