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

C8H13NO3 — CID 12926889

IUPAC3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCO/N=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C8H13NO3/c1-8(2)5(4-9-12-3)6(8)7(10)11/h4-6H,1-3H3,(H,10,11)/b9-4+
InChIKeyPWWVUCNNNZKEBY-RUDMXATFSA-N
MW171.20 g/mol
LogP0.98
Rot. Bonds3

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

3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 12926889) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID12926889
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCO/N=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C8H13NO3/c1-8(2)5(4-9-12-3)6(8)7(10)11/h4-6H,1-3H3,(H,10,11)/b9-4+
InChIKeyPWWVUCNNNZKEBY-RUDMXATFSA-N
XLogP0.98
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.98
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)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 12926889) is 3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CO/N=C/C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is PWWVUCNNNZKEBY-RUDMXATFSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2)5(4-9-12-3)6(8)7(10)11/h4-6H,1-3H3,(H,10,11)/b9-4+.
What are the key properties of 3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 12926889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).