diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate

C13H24O5 — CID 103972820

IUPACdiethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
SMILESCCCC(CCCO)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H24O5/c1-4-8-13(9-7-10-14,11(15)17-5-2)12(16)18-6-3/h14H,4-10H2,1-3H3
InChIKeyUERINASYVJJCHB-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.67
Rot. Bonds9

About diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate

diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate (PubChem CID 103972820) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
PubChem CID103972820
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Namediethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
SMILESCCCC(CCCO)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H24O5/c1-4-8-13(9-7-10-14,11(15)17-5-2)12(16)18-6-3/h14H,4-10H2,1-3H3
InChIKeyUERINASYVJJCHB-UHFFFAOYSA-N
XLogP1.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate?
The IUPAC name of diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate (CID 103972820) is diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate.
What is the SMILES notation for diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate?
The canonical SMILES for diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate is CCCC(CCCO)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate?
The InChIKey is UERINASYVJJCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-4-8-13(9-7-10-14,11(15)17-5-2)12(16)18-6-3/h14H,4-10H2,1-3H3.
What are the key properties of diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate?
diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate has a molecular weight of 260.33 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate is sourced from PubChem (CID 103972820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).