diethyl 2,4,7,9-tetraoxodecanedioate

C14H18O8 — CID 46708599

IUPACdiethyl 2,4,7,9-tetraoxodecanedioate
SMILESCCOC(=O)C(=O)CC(=O)CCC(=O)CC(=O)C(=O)OCC
InChIInChI=1S/C14H18O8/c1-3-21-13(19)11(17)7-9(15)5-6-10(16)8-12(18)14(20)22-4-2/h3-8H2,1-2H3
InChIKeyPDKXJBMCVWPSPZ-UHFFFAOYSA-N
MW314.29 g/mol
LogP-0.05
Rot. Bonds11

About diethyl 2,4,7,9-tetraoxodecanedioate

diethyl 2,4,7,9-tetraoxodecanedioate (PubChem CID 46708599) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is diethyl 2,4,7,9-tetraoxodecanedioate.

Molecular Properties

Compound Namediethyl 2,4,7,9-tetraoxodecanedioate
PubChem CID46708599
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Namediethyl 2,4,7,9-tetraoxodecanedioate
SMILESCCOC(=O)C(=O)CC(=O)CCC(=O)CC(=O)C(=O)OCC
InChIInChI=1S/C14H18O8/c1-3-21-13(19)11(17)7-9(15)5-6-10(16)8-12(18)14(20)22-4-2/h3-8H2,1-2H3
InChIKeyPDKXJBMCVWPSPZ-UHFFFAOYSA-N
XLogP-0.05
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl 2,4,7,9-tetraoxodecanedioate 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

ethyl 5-ethoxy-2,4-dioxopentanoate
CID 88913008
ethyl 7-bromo-2,3,5-trioxoheptanoate
CID 54432385
ethyl 2,4-dioxo-5-phenylpentanoate
CID 11085699
ethyl 6-(3-amino-5-methoxyphenyl)-2,4-dioxohexanoate
CID 163787542
CID 159370772
CID 159370772
ethyl 2-oxoheptanoate
CID 11745091
potassium 2-ethoxy-2-oxoacetate
CID 23678856
ethyl 5-(2-chlorophenyl)-2,4-dioxopentanoate
CID 155753652
azanium 2-ethoxy-2-oxoacetate
CID 141289359
ethyl 6,6-dimethyl-2,5-dioxoheptanoate
CID 159710088
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
ethyl 6-methyl-4-oxohept-6-enoate
CID 15103077

Frequently Asked Questions

What is the IUPAC name of diethyl 2,4,7,9-tetraoxodecanedioate?
The IUPAC name of diethyl 2,4,7,9-tetraoxodecanedioate (CID 46708599) is diethyl 2,4,7,9-tetraoxodecanedioate.
What is the SMILES notation for diethyl 2,4,7,9-tetraoxodecanedioate?
The canonical SMILES for diethyl 2,4,7,9-tetraoxodecanedioate is CCOC(=O)C(=O)CC(=O)CCC(=O)CC(=O)C(=O)OCC.
What is the InChIKey of diethyl 2,4,7,9-tetraoxodecanedioate?
The InChIKey is PDKXJBMCVWPSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8/c1-3-21-13(19)11(17)7-9(15)5-6-10(16)8-12(18)14(20)22-4-2/h3-8H2,1-2H3.
What are the key properties of diethyl 2,4,7,9-tetraoxodecanedioate?
diethyl 2,4,7,9-tetraoxodecanedioate has a molecular weight of 314.29 g/mol, XLogP of -0.05, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4,7,9-tetraoxodecanedioate is sourced from PubChem (CID 46708599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).