[(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate

C12H17NO3 — CID 154464072

IUPAC[(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate
SMILESCCCO/C(C#N)=C/OC(=O)C1CC1(C)C
InChIInChI=1S/C12H17NO3/c1-4-5-15-9(7-13)8-16-11(14)10-6-12(10,2)3/h8,10H,4-6H2,1-3H3/b9-8+
InChIKeyPXEWZIUPOPJGDZ-CMDGGOBGSA-N
MW223.27 g/mol
LogP2.37
Rot. Bonds5

About [(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate

[(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 154464072) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is [(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate
PubChem CID154464072
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name[(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate
SMILESCCCO/C(C#N)=C/OC(=O)C1CC1(C)C
InChIInChI=1S/C12H17NO3/c1-4-5-15-9(7-13)8-16-11(14)10-6-12(10,2)3/h8,10H,4-6H2,1-3H3/b9-8+
InChIKeyPXEWZIUPOPJGDZ-CMDGGOBGSA-N
XLogP2.37
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate (CID 154464072) is [(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate is CCCO/C(C#N)=C/OC(=O)C1CC1(C)C.
What is the InChIKey of [(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is PXEWZIUPOPJGDZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-5-15-9(7-13)8-16-11(14)10-6-12(10,2)3/h8,10H,4-6H2,1-3H3/b9-8+.
What are the key properties of [(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate?
[(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-cyano-2-propoxyethenyl] 2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 154464072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).