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

C11H13NO4 — CID 59263569

IUPAC3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)/C(C#N)=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C11H13NO4/c1-11(2)7(8(11)9(13)14)4-6(5-12)10(15)16-3/h4,7-8H,1-3H3,(H,13,14)/b6-4+
InChIKeyDAKUEXYIRVBXHX-GQCTYLIASA-N
MW223.23 g/mol
LogP0.97
Rot. Bonds3

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

3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 59263569) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID59263569
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)/C(C#N)=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C11H13NO4/c1-11(2)7(8(11)9(13)14)4-6(5-12)10(15)16-3/h4,7-8H,1-3H3,(H,13,14)/b6-4+
InChIKeyDAKUEXYIRVBXHX-GQCTYLIASA-N
XLogP0.97
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of 3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 59263569) is 3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COC(=O)/C(C#N)=C/C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is DAKUEXYIRVBXHX-GQCTYLIASA-N. The full InChI is InChI=1S/C11H13NO4/c1-11(2)7(8(11)9(13)14)4-6(5-12)10(15)16-3/h4,7-8H,1-3H3,(H,13,14)/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-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 59263569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).