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

C11H16O4 — CID 5369966

IUPAC3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)/C(C)=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C11H16O4/c1-6(10(14)15-4)5-7-8(9(12)13)11(7,2)3/h5,7-8H,1-4H3,(H,12,13)/b6-5+
InChIKeyUIWNHGWOYRFCSF-AATRIKPKSA-N
MW212.24 g/mol
LogP1.46
Rot. Bonds3

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

3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 5369966) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID5369966
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOC(=O)/C(C)=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C11H16O4/c1-6(10(14)15-4)5-7-8(9(12)13)11(7,2)3/h5,7-8H,1-4H3,(H,12,13)/b6-5+
InChIKeyUIWNHGWOYRFCSF-AATRIKPKSA-N
XLogP1.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 5369966) is 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COC(=O)/C(C)=C/C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is UIWNHGWOYRFCSF-AATRIKPKSA-N. The full InChI is InChI=1S/C11H16O4/c1-6(10(14)15-4)5-7-8(9(12)13)11(7,2)3/h5,7-8H,1-4H3,(H,12,13)/b6-5+.
What are the key properties of 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 5369966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).