3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C11H19NO3 — CID 21162615

IUPAC3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCC(C)O/N=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C11H19NO3/c1-5-7(2)15-12-6-8-9(10(13)14)11(8,3)4/h6-9H,5H2,1-4H3,(H,13,14)/b12-6+
InChIKeyYPOWSJYEKMYYGA-WUXMJOGZSA-N
MW213.28 g/mol
LogP2.14
Rot. Bonds5

About 3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 21162615) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID21162615
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCC(C)O/N=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C11H19NO3/c1-5-7(2)15-12-6-8-9(10(13)14)11(8,3)4/h6-9H,5H2,1-4H3,(H,13,14)/b12-6+
InChIKeyYPOWSJYEKMYYGA-WUXMJOGZSA-N
XLogP2.14
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 21162615) is 3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCC(C)O/N=C/C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is YPOWSJYEKMYYGA-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-7(2)15-12-6-8-9(10(13)14)11(8,3)4/h6-9H,5H2,1-4H3,(H,13,14)/b12-6+.
What are the key properties of 3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 213.28 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 21162615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).