butane;diethyl propanedioate

C11H22O4 — CID 87110467

IUPACbutane;diethyl propanedioate
SMILESCCCC.CCOC(=O)CC(=O)OCC
InChIInChI=1S/C7H12O4.C4H10/c1-3-10-6(8)5-7(9)11-4-2;1-3-4-2/h3-5H2,1-2H3;3-4H2,1-2H3
InChIKeySMRMMPKMFLTXKA-UHFFFAOYSA-N
MW218.29 g/mol
LogP2.31
Rot. Bonds5

About butane;diethyl propanedioate

butane;diethyl propanedioate (PubChem CID 87110467) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is butane;diethyl propanedioate.

Molecular Properties

Compound Namebutane;diethyl propanedioate
PubChem CID87110467
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Namebutane;diethyl propanedioate
SMILESCCCC.CCOC(=O)CC(=O)OCC
InChIInChI=1S/C7H12O4.C4H10/c1-3-10-6(8)5-7(9)11-4-2;1-3-4-2/h3-5H2,1-2H3;3-4H2,1-2H3
InChIKeySMRMMPKMFLTXKA-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
potassium;diethyl propanedioate;sulfanide
CID 159289328
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020
diethyl propanedioate;3-methylpentane
CID 174912983
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
bis(ethyl 3-oxobutanoate);methane
CID 161351489
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885

Frequently Asked Questions

What is the IUPAC name of butane;diethyl propanedioate?
The IUPAC name of butane;diethyl propanedioate (CID 87110467) is butane;diethyl propanedioate.
What is the SMILES notation for butane;diethyl propanedioate?
The canonical SMILES for butane;diethyl propanedioate is CCCC.CCOC(=O)CC(=O)OCC.
What is the InChIKey of butane;diethyl propanedioate?
The InChIKey is SMRMMPKMFLTXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C4H10/c1-3-10-6(8)5-7(9)11-4-2;1-3-4-2/h3-5H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;diethyl propanedioate?
butane;diethyl propanedioate has a molecular weight of 218.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;diethyl propanedioate is sourced from PubChem (CID 87110467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).