diethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate

C18H26O12 — CID 131717147

IUPACdiethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate
SMILESCCOC(=O)C(=O)C(CC(CO)(CO)CO)(C(=O)C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C18H26O12/c1-4-28-14(25)11(22)18(12(23)15(26)29-5-2,13(24)16(27)30-6-3)7-17(8-19,9-20)10-21/h19-21H,4-10H2,1-3H3
InChIKeyVCOACCLRIBMQGB-UHFFFAOYSA-N
MW434.39 g/mol
LogP-2.28
Rot. Bonds14

About diethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate

diethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate (PubChem CID 131717147) has the molecular formula C18H26O12 and a molecular weight of 434.39 g/mol. Its IUPAC name is diethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate.

Molecular Properties

Compound Namediethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate
PubChem CID131717147
Molecular FormulaC18H26O12
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Namediethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate
SMILESCCOC(=O)C(=O)C(CC(CO)(CO)CO)(C(=O)C(=O)OCC)C(=O)C(=O)OCC
InChIInChI=1S/C18H26O12/c1-4-28-14(25)11(22)18(12(23)15(26)29-5-2,13(24)16(27)30-6-3)7-17(8-19,9-20)10-21/h19-21H,4-10H2,1-3H3
InChIKeyVCOACCLRIBMQGB-UHFFFAOYSA-N
XLogP-2.28
TPSA190.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 5-2.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;ethyl 2-oxopropanoate
CID 157409750
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
CID 159370772
CID 159370772
ethyl 3-bromo-3,3-difluoro-2-oxopropanoate
CID 122363843
ethyl 2-oxo(213C)propanoate
CID 71309469
2,2-bis(hydroxymethyl)propane-1,3-diol;ethyl hexanoate
CID 87076386
ethyl 2-iodo-2-oxoacetate
CID 13205341
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459
potassium 2-ethoxy-2-oxoacetate
CID 23678856
acetic acid;2,2-bis(hydroxymethyl)propane-1,3-diol;ethoxyethane
CID 174687699
ethyl 3-hydroxy-2-(trifluoromethyl)prop-2-enoate
CID 174696365

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate?
The IUPAC name of diethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate (CID 131717147) is diethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate.
What is the SMILES notation for diethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate?
The canonical SMILES for diethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate is CCOC(=O)C(=O)C(CC(CO)(CO)CO)(C(=O)C(=O)OCC)C(=O)C(=O)OCC.
What is the InChIKey of diethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate?
The InChIKey is VCOACCLRIBMQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O12/c1-4-28-14(25)11(22)18(12(23)15(26)29-5-2,13(24)16(27)30-6-3)7-17(8-19,9-20)10-21/h19-21H,4-10H2,1-3H3.
What are the key properties of diethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate?
diethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate has a molecular weight of 434.39 g/mol, XLogP of -2.28, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(2-ethoxy-2-oxoacetyl)-3-[3-hydroxy-2,2-bis(hydroxymethyl)propyl]-2,4-dioxopentanedioate is sourced from PubChem (CID 131717147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).