diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate

C13H24O5 — CID 55071264

IUPACdiethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(O)C(CC)CC
InChIInChI=1S/C13H24O5/c1-5-9(6-2)11(14)10(12(15)17-7-3)13(16)18-8-4/h9-11,14H,5-8H2,1-4H3
InChIKeyRYCQSABPCPINLJ-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.53
Rot. Bonds8

About diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate

diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate (PubChem CID 55071264) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate
PubChem CID55071264
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Namediethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(O)C(CC)CC
InChIInChI=1S/C13H24O5/c1-5-9(6-2)11(14)10(12(15)17-7-3)13(16)18-8-4/h9-11,14H,5-8H2,1-4H3
InChIKeyRYCQSABPCPINLJ-UHFFFAOYSA-N
XLogP1.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.53
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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Related Compounds

triethyl butane-1,1,2-tricarboxylate
CID 21331229
ethyl 2-hydroxybutanoate
CID 521365
2-ethoxycarbonyl-3-methylpentanoic acid
CID 53414267
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate
CID 129383390
diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate
CID 10667227
ethyl 2-chloro-2-hydroxyacetate
CID 19966506
ethyl 2-hydroxypropanoate;sulfane
CID 162209332
ethyl 2-bromo-2-hydroxyacetate
CID 57173380
ethyl 2-amino-2-hydroxyacetate;hydrochloride
CID 88745536
ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208
triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate
CID 87520186

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate?
The IUPAC name of diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate (CID 55071264) is diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate?
The canonical SMILES for diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(O)C(CC)CC.
What is the InChIKey of diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate?
The InChIKey is RYCQSABPCPINLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-5-9(6-2)11(14)10(12(15)17-7-3)13(16)18-8-4/h9-11,14H,5-8H2,1-4H3.
What are the key properties of diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate?
diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate has a molecular weight of 260.33 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate is sourced from PubChem (CID 55071264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).