dimethyl (2Z)-2-(dimethylaminomethylidene)-3-propan-2-ylidenebutanedioate

C12H19NO4 — CID 6432787

IUPACdimethyl (2Z)-2-(dimethylaminomethylidene)-3-propan-2-ylidenebutanedioate
SMILESCOC(=O)C(=C(C)C)/C(=C/N(C)C)C(=O)OC
InChIInChI=1S/C12H19NO4/c1-8(2)10(12(15)17-6)9(7-13(3)4)11(14)16-5/h7H,1-6H3/b9-7-
InChIKeyONKXNLGOOGTJGA-CLFYSBASSA-N
MW241.29 g/mol
LogP1.11
Rot. Bonds4

About dimethyl (2Z)-2-(dimethylaminomethylidene)-3-propan-2-ylidenebutanedioate

dimethyl (2Z)-2-(dimethylaminomethylidene)-3-propan-2-ylidenebutanedioate (PubChem CID 6432787) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is dimethyl (2Z)-2-(dimethylaminomethylidene)-3-propan-2-ylidenebutanedioate.

Molecular Properties

Compound Namedimethyl (2Z)-2-(dimethylaminomethylidene)-3-propan-2-ylidenebutanedioate
PubChem CID6432787
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namedimethyl (2Z)-2-(dimethylaminomethylidene)-3-propan-2-ylidenebutanedioate
SMILESCOC(=O)C(=C(C)C)/C(=C/N(C)C)C(=O)OC
InChIInChI=1S/C12H19NO4/c1-8(2)10(12(15)17-6)9(7-13(3)4)11(14)16-5/h7H,1-6H3/b9-7-
InChIKeyONKXNLGOOGTJGA-CLFYSBASSA-N
XLogP1.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z)-2-(dimethylaminomethylidene)-3-propan-2-ylidenebutanedioate?
The IUPAC name of dimethyl (2Z)-2-(dimethylaminomethylidene)-3-propan-2-ylidenebutanedioate (CID 6432787) is dimethyl (2Z)-2-(dimethylaminomethylidene)-3-propan-2-ylidenebutanedioate.
What is the SMILES notation for dimethyl (2Z)-2-(dimethylaminomethylidene)-3-propan-2-ylidenebutanedioate?
The canonical SMILES for dimethyl (2Z)-2-(dimethylaminomethylidene)-3-propan-2-ylidenebutanedioate is COC(=O)C(=C(C)C)/C(=C/N(C)C)C(=O)OC.
What is the InChIKey of dimethyl (2Z)-2-(dimethylaminomethylidene)-3-propan-2-ylidenebutanedioate?
The InChIKey is ONKXNLGOOGTJGA-CLFYSBASSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(2)10(12(15)17-6)9(7-13(3)4)11(14)16-5/h7H,1-6H3/b9-7-.
What are the key properties of dimethyl (2Z)-2-(dimethylaminomethylidene)-3-propan-2-ylidenebutanedioate?
dimethyl (2Z)-2-(dimethylaminomethylidene)-3-propan-2-ylidenebutanedioate has a molecular weight of 241.29 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z)-2-(dimethylaminomethylidene)-3-propan-2-ylidenebutanedioate is sourced from PubChem (CID 6432787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).