(2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane

C20H33NO10 — CID 161359748

IUPAC(2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane
SMILESC.CCOC(=O)CC#N.CCOC(=O)CC(C)=O.CCOC(=O)COC(=O)CC(C)=O
InChIInChI=1S/C8H12O5.C6H10O3.C5H7NO2.CH4/c1-3-12-8(11)5-13-7(10)4-6(2)9;1-3-9-6(8)4-5(2)7;1-2-8-5(7)3-4-6;/h3-5H2,1-2H3;3-4H2,1-2H3;2-3H2,1H3;1H4
InChIKeyVPACGWCKAWSECY-UHFFFAOYSA-N
MW447.48 g/mol
LogP1.70
Rot. Bonds10

About (2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane

(2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane (PubChem CID 161359748) has the molecular formula C20H33NO10 and a molecular weight of 447.48 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane
PubChem CID161359748
Molecular FormulaC20H33NO10
Molecular Weight447.48 g/mol
Exact Mass447.21
IUPAC Name(2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane
SMILESC.CCOC(=O)CC#N.CCOC(=O)CC(C)=O.CCOC(=O)COC(=O)CC(C)=O
InChIInChI=1S/C8H12O5.C6H10O3.C5H7NO2.CH4/c1-3-12-8(11)5-13-7(10)4-6(2)9;1-3-9-6(8)4-5(2)7;1-2-8-5(7)3-4-6;/h3-5H2,1-2H3;3-4H2,1-2H3;2-3H2,1H3;1H4
InChIKeyVPACGWCKAWSECY-UHFFFAOYSA-N
XLogP1.70
TPSA163.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane?
The IUPAC name of (2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane (CID 161359748) is (2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane?
The canonical SMILES for (2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane is C.CCOC(=O)CC#N.CCOC(=O)CC(C)=O.CCOC(=O)COC(=O)CC(C)=O.
What is the InChIKey of (2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane?
The InChIKey is VPACGWCKAWSECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5.C6H10O3.C5H7NO2.CH4/c1-3-12-8(11)5-13-7(10)4-6(2)9;1-3-9-6(8)4-5(2)7;1-2-8-5(7)3-4-6;/h3-5H2,1-2H3;3-4H2,1-2H3;2-3H2,1H3;1H4.
What are the key properties of (2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane?
(2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane has a molecular weight of 447.48 g/mol, XLogP of 1.70, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) 3-oxobutanoate;ethyl 2-cyanoacetate;ethyl 3-oxobutanoate;methane is sourced from PubChem (CID 161359748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).