diethyl propanedioate;ethane

C9H18O4 — CID 123991095

IUPACdiethyl propanedioate;ethane
SMILESCC.CCOC(=O)CC(=O)OCC
InChIInChI=1S/C7H12O4.C2H6/c1-3-10-6(8)5-7(9)11-4-2;1-2/h3-5H2,1-2H3;1-2H3
InChIKeyZVDYIZRREMSJDS-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.53
Rot. Bonds4

About diethyl propanedioate;ethane

diethyl propanedioate;ethane (PubChem CID 123991095) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is diethyl propanedioate;ethane.

Molecular Properties

Compound Namediethyl propanedioate;ethane
PubChem CID123991095
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Namediethyl propanedioate;ethane
SMILESCC.CCOC(=O)CC(=O)OCC
InChIInChI=1S/C7H12O4.C2H6/c1-3-10-6(8)5-7(9)11-4-2;1-2/h3-5H2,1-2H3;1-2H3
InChIKeyZVDYIZRREMSJDS-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.53
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
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
diethyl propanedioate;3-methylpentane
CID 174912983
bis(ethyl 3-oxobutanoate);methane
CID 161351489
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498

Frequently Asked Questions

What is the IUPAC name of diethyl propanedioate;ethane?
The IUPAC name of diethyl propanedioate;ethane (CID 123991095) is diethyl propanedioate;ethane.
What is the SMILES notation for diethyl propanedioate;ethane?
The canonical SMILES for diethyl propanedioate;ethane is CC.CCOC(=O)CC(=O)OCC.
What is the InChIKey of diethyl propanedioate;ethane?
The InChIKey is ZVDYIZRREMSJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C2H6/c1-3-10-6(8)5-7(9)11-4-2;1-2/h3-5H2,1-2H3;1-2H3.
What are the key properties of diethyl propanedioate;ethane?
diethyl propanedioate;ethane has a molecular weight of 190.24 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl propanedioate;ethane is sourced from PubChem (CID 123991095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).