3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid;3-formyl-2,2-dimethylcyclopropane-1-carboxylic acid;methyl 2-cyanoacetate

C22H28N2O9 — CID 158182081

IUPAC3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid;3-formyl-2,2-dimethylcyclopropane-1-carboxylic acid;methyl 2-cyanoacetate
SMILESCC1(C)C(C=O)C1C(=O)O.COC(=O)/C(C#N)=C/C1C(C(=O)O)C1(C)C.COC(=O)CC#N
InChIInChI=1S/C11H13NO4.C7H10O3.C4H5NO2/c1-11(2)7(8(11)9(13)14)4-6(5-12)10(15)16-3;1-7(2)4(3-8)5(7)6(9)10;1-7-4(6)2-3-5/h4,7-8H,1-3H3,(H,13,14);3-5H,1-2H3,(H,9,10);2H2,1H3/b6-4+;;
InChIKeyFYSGZWRXNVMBSS-SLNOCBGISA-N
MW464.47 g/mol
LogP1.58
Rot. Bonds6

About 3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid;3-formyl-2,2-dimethylcyclopropane-1-carboxylic acid;methyl 2-cyanoacetate

3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid;3-formyl-2,2-dimethylcyclopropane-1-carboxylic acid;methyl 2-cyanoacetate (PubChem CID 158182081) has the molecular formula C22H28N2O9 and a molecular weight of 464.47 g/mol. Its IUPAC name is 3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid;3-formyl-2,2-dimethylcyclopropane-1-carboxylic acid;methyl 2-cyanoacetate.

Molecular Properties

Compound Name3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid;3-formyl-2,2-dimethylcyclopropane-1-carboxylic acid;methyl 2-cyanoacetate
PubChem CID158182081
Molecular FormulaC22H28N2O9
Molecular Weight464.47 g/mol
Exact Mass464.18
IUPAC Name3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid;3-formyl-2,2-dimethylcyclopropane-1-carboxylic acid;methyl 2-cyanoacetate
SMILESCC1(C)C(C=O)C1C(=O)O.COC(=O)/C(C#N)=C/C1C(C(=O)O)C1(C)C.COC(=O)CC#N
InChIInChI=1S/C11H13NO4.C7H10O3.C4H5NO2/c1-11(2)7(8(11)9(13)14)4-6(5-12)10(15)16-3;1-7(2)4(3-8)5(7)6(9)10;1-7-4(6)2-3-5/h4,7-8H,1-3H3,(H,13,14);3-5H,1-2H3,(H,9,10);2H2,1H3/b6-4+;;
InChIKeyFYSGZWRXNVMBSS-SLNOCBGISA-N
XLogP1.58
TPSA191.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid;3-formyl-2,2-dimethylcyclopropane-1-carboxylic acid;methyl 2-cyanoacetate?
The IUPAC name of 3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid;3-formyl-2,2-dimethylcyclopropane-1-carboxylic acid;methyl 2-cyanoacetate (CID 158182081) is 3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid;3-formyl-2,2-dimethylcyclopropane-1-carboxylic acid;methyl 2-cyanoacetate.
What is the SMILES notation for 3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid;3-formyl-2,2-dimethylcyclopropane-1-carboxylic acid;methyl 2-cyanoacetate?
The canonical SMILES for 3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid;3-formyl-2,2-dimethylcyclopropane-1-carboxylic acid;methyl 2-cyanoacetate is CC1(C)C(C=O)C1C(=O)O.COC(=O)/C(C#N)=C/C1C(C(=O)O)C1(C)C.COC(=O)CC#N.
What is the InChIKey of 3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid;3-formyl-2,2-dimethylcyclopropane-1-carboxylic acid;methyl 2-cyanoacetate?
The InChIKey is FYSGZWRXNVMBSS-SLNOCBGISA-N. The full InChI is InChI=1S/C11H13NO4.C7H10O3.C4H5NO2/c1-11(2)7(8(11)9(13)14)4-6(5-12)10(15)16-3;1-7(2)4(3-8)5(7)6(9)10;1-7-4(6)2-3-5/h4,7-8H,1-3H3,(H,13,14);3-5H,1-2H3,(H,9,10);2H2,1H3/b6-4+;;.
What are the key properties of 3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid;3-formyl-2,2-dimethylcyclopropane-1-carboxylic acid;methyl 2-cyanoacetate?
3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid;3-formyl-2,2-dimethylcyclopropane-1-carboxylic acid;methyl 2-cyanoacetate has a molecular weight of 464.47 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid;3-formyl-2,2-dimethylcyclopropane-1-carboxylic acid;methyl 2-cyanoacetate is sourced from PubChem (CID 158182081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).