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

C12H19NO3 — CID 12928206

IUPAC3-[(E)-cyclobutylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=N/OCC2CCC2)C1C(=O)O
InChIInChI=1S/C12H19NO3/c1-12(2)9(10(12)11(14)15)6-13-16-7-8-4-3-5-8/h6,8-10H,3-5,7H2,1-2H3,(H,14,15)/b13-6+
InChIKeyKWKYOFDAWSGVCA-AWNIVKPZSA-N
MW225.29 g/mol
LogP2.15
Rot. Bonds5

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

3-[(E)-cyclobutylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 12928206) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[(E)-cyclobutylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-cyclobutylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID12928206
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[(E)-cyclobutylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=N/OCC2CCC2)C1C(=O)O
InChIInChI=1S/C12H19NO3/c1-12(2)9(10(12)11(14)15)6-13-16-7-8-4-3-5-8/h6,8-10H,3-5,7H2,1-2H3,(H,14,15)/b13-6+
InChIKeyKWKYOFDAWSGVCA-AWNIVKPZSA-N
XLogP2.15
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.15
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)-cyclobutylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(E)-cyclobutylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 12928206) is 3-[(E)-cyclobutylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-cyclobutylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-cyclobutylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(/C=N/OCC2CCC2)C1C(=O)O.
What is the InChIKey of 3-[(E)-cyclobutylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is KWKYOFDAWSGVCA-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2)9(10(12)11(14)15)6-13-16-7-8-4-3-5-8/h6,8-10H,3-5,7H2,1-2H3,(H,14,15)/b13-6+.
What are the key properties of 3-[(E)-cyclobutylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(E)-cyclobutylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-cyclobutylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 12928206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).