3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate

C10H14O7 — CID 15707103

IUPAC3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OC(=O)CC(=O)OCC
InChIInChI=1S/C10H14O7/c1-3-15-7(11)5-9(13)17-10(14)6-8(12)16-4-2/h3-6H2,1-2H3
InChIKeyLFCUTSBIPDVUCF-UHFFFAOYSA-N
MW246.21 g/mol
LogP-0.04
Rot. Bonds6

About 3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate

3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate (PubChem CID 15707103) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is 3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
PubChem CID15707103
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OC(=O)CC(=O)OCC
InChIInChI=1S/C10H14O7/c1-3-15-7(11)5-9(13)17-10(14)6-8(12)16-4-2/h3-6H2,1-2H3
InChIKeyLFCUTSBIPDVUCF-UHFFFAOYSA-N
XLogP-0.04
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
ethyl propanoate;titanium(4+);tetrachloride
CID 173205872
ethyl propanoate;tin(2+);dichloride
CID 171374953
diethyl propanedioate;3-methylpentane
CID 174912983
alumane;ethyl propanoate
CID 174257559
ethyl propanoate;methane
CID 161360642
bis(ethyl 3-oxobutanoate);methane
CID 161351489

Frequently Asked Questions

What is the IUPAC name of 3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate?
The IUPAC name of 3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate (CID 15707103) is 3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate is CCOC(=O)CC(=O)OC(=O)CC(=O)OCC.
What is the InChIKey of 3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate?
The InChIKey is LFCUTSBIPDVUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O7/c1-3-15-7(11)5-9(13)17-10(14)6-8(12)16-4-2/h3-6H2,1-2H3.
What are the key properties of 3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate?
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate has a molecular weight of 246.21 g/mol, XLogP of -0.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate is sourced from PubChem (CID 15707103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).