dimethyl (2Z)-2-ethylidene-3-oxobutanedioate

C8H10O5 — CID 134839914

IUPACdimethyl (2Z)-2-ethylidene-3-oxobutanedioate
SMILESC/C=C(\C(=O)OC)C(=O)C(=O)OC
InChIInChI=1S/C8H10O5/c1-4-5(7(10)12-2)6(9)8(11)13-3/h4H,1-3H3/b5-4-
InChIKeyIEWRWTMGOAZBGI-PLNGDYQASA-N
MW186.16 g/mol
LogP-0.15
Rot. Bonds3

About dimethyl (2Z)-2-ethylidene-3-oxobutanedioate

dimethyl (2Z)-2-ethylidene-3-oxobutanedioate (PubChem CID 134839914) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is dimethyl (2Z)-2-ethylidene-3-oxobutanedioate.

Molecular Properties

Compound Namedimethyl (2Z)-2-ethylidene-3-oxobutanedioate
PubChem CID134839914
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Namedimethyl (2Z)-2-ethylidene-3-oxobutanedioate
SMILESC/C=C(\C(=O)OC)C(=O)C(=O)OC
InChIInChI=1S/C8H10O5/c1-4-5(7(10)12-2)6(9)8(11)13-3/h4H,1-3H3/b5-4-
InChIKeyIEWRWTMGOAZBGI-PLNGDYQASA-N
XLogP-0.15
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z)-2-ethylidene-3-oxobutanedioate?
The IUPAC name of dimethyl (2Z)-2-ethylidene-3-oxobutanedioate (CID 134839914) is dimethyl (2Z)-2-ethylidene-3-oxobutanedioate.
What is the SMILES notation for dimethyl (2Z)-2-ethylidene-3-oxobutanedioate?
The canonical SMILES for dimethyl (2Z)-2-ethylidene-3-oxobutanedioate is C/C=C(\C(=O)OC)C(=O)C(=O)OC.
What is the InChIKey of dimethyl (2Z)-2-ethylidene-3-oxobutanedioate?
The InChIKey is IEWRWTMGOAZBGI-PLNGDYQASA-N. The full InChI is InChI=1S/C8H10O5/c1-4-5(7(10)12-2)6(9)8(11)13-3/h4H,1-3H3/b5-4-.
What are the key properties of dimethyl (2Z)-2-ethylidene-3-oxobutanedioate?
dimethyl (2Z)-2-ethylidene-3-oxobutanedioate has a molecular weight of 186.16 g/mol, XLogP of -0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z)-2-ethylidene-3-oxobutanedioate is sourced from PubChem (CID 134839914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).