dibutyl 2-ethylpropanedioate

C13H24O4 — CID 575560

IUPACdibutyl 2-ethylpropanedioate
SMILESCCCCOC(=O)C(CC)C(=O)OCCCC
InChIInChI=1S/C13H24O4/c1-4-7-9-16-12(14)11(6-3)13(15)17-10-8-5-2/h11H,4-10H2,1-3H3
InChIKeyIYHANSLELCOANS-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.70
Rot. Bonds9

About dibutyl 2-ethylpropanedioate

dibutyl 2-ethylpropanedioate (PubChem CID 575560) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is dibutyl 2-ethylpropanedioate.

Molecular Properties

Compound Namedibutyl 2-ethylpropanedioate
PubChem CID575560
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Namedibutyl 2-ethylpropanedioate
SMILESCCCCOC(=O)C(CC)C(=O)OCCCC
InChIInChI=1S/C13H24O4/c1-4-7-9-16-12(14)11(6-3)13(15)17-10-8-5-2/h11H,4-10H2,1-3H3
InChIKeyIYHANSLELCOANS-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dibutyl 2-ethylpropanedioate?
The IUPAC name of dibutyl 2-ethylpropanedioate (CID 575560) is dibutyl 2-ethylpropanedioate.
What is the SMILES notation for dibutyl 2-ethylpropanedioate?
The canonical SMILES for dibutyl 2-ethylpropanedioate is CCCCOC(=O)C(CC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-ethylpropanedioate?
The InChIKey is IYHANSLELCOANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-7-9-16-12(14)11(6-3)13(15)17-10-8-5-2/h11H,4-10H2,1-3H3.
What are the key properties of dibutyl 2-ethylpropanedioate?
dibutyl 2-ethylpropanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-ethylpropanedioate is sourced from PubChem (CID 575560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).