cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C12H19NO3 — CID 91164593

IUPACcis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCON=CC(C)=C[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H19NO3/c1-5-16-13-7-8(2)6-9-10(11(14)15)12(9,3)4/h6-7,9-10H,5H2,1-4H3,(H,14,15)/t9-,10+/m1/s1
InChIKeyZDPLQLOXLNXPSK-ZJUUUORDSA-N
MW225.29 g/mol
LogP2.31
Rot. Bonds5

About cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 91164593) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID91164593
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namecis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCON=CC(C)=C[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H19NO3/c1-5-16-13-7-8(2)6-9-10(11(14)15)12(9,3)4/h6-7,9-10H,5H2,1-4H3,(H,14,15)/t9-,10+/m1/s1
InChIKeyZDPLQLOXLNXPSK-ZJUUUORDSA-N
XLogP2.31
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 ≤ 52.31
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 cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 91164593) is cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CCON=CC(C)=C[C@@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is ZDPLQLOXLNXPSK-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-16-13-7-8(2)6-9-10(11(14)15)12(9,3)4/h6-7,9-10H,5H2,1-4H3,(H,14,15)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-(3-ethoxyimino-2-methylprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 91164593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).