bis(3-ethoxypropyl) 2-propylpropanedioate

C16H30O6 — CID 101278733

IUPACbis(3-ethoxypropyl) 2-propylpropanedioate
SMILESCCCC(C(=O)OCCCOCC)C(=O)OCCCOCC
InChIInChI=1S/C16H30O6/c1-4-9-14(15(17)21-12-7-10-19-5-2)16(18)22-13-8-11-20-6-3/h14H,4-13H2,1-3H3
InChIKeyJSGYZJCGDYSPLE-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.34
Rot. Bonds14

About bis(3-ethoxypropyl) 2-propylpropanedioate

bis(3-ethoxypropyl) 2-propylpropanedioate (PubChem CID 101278733) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is bis(3-ethoxypropyl) 2-propylpropanedioate.

Molecular Properties

Compound Namebis(3-ethoxypropyl) 2-propylpropanedioate
PubChem CID101278733
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Namebis(3-ethoxypropyl) 2-propylpropanedioate
SMILESCCCC(C(=O)OCCCOCC)C(=O)OCCCOCC
InChIInChI=1S/C16H30O6/c1-4-9-14(15(17)21-12-7-10-19-5-2)16(18)22-13-8-11-20-6-3/h14H,4-13H2,1-3H3
InChIKeyJSGYZJCGDYSPLE-UHFFFAOYSA-N
XLogP2.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-ethoxypropyl) 2-propylpropanedioate?
The IUPAC name of bis(3-ethoxypropyl) 2-propylpropanedioate (CID 101278733) is bis(3-ethoxypropyl) 2-propylpropanedioate.
What is the SMILES notation for bis(3-ethoxypropyl) 2-propylpropanedioate?
The canonical SMILES for bis(3-ethoxypropyl) 2-propylpropanedioate is CCCC(C(=O)OCCCOCC)C(=O)OCCCOCC.
What is the InChIKey of bis(3-ethoxypropyl) 2-propylpropanedioate?
The InChIKey is JSGYZJCGDYSPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6/c1-4-9-14(15(17)21-12-7-10-19-5-2)16(18)22-13-8-11-20-6-3/h14H,4-13H2,1-3H3.
What are the key properties of bis(3-ethoxypropyl) 2-propylpropanedioate?
bis(3-ethoxypropyl) 2-propylpropanedioate has a molecular weight of 318.41 g/mol, XLogP of 2.34, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethoxypropyl) 2-propylpropanedioate is sourced from PubChem (CID 101278733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).