6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate

C14H23NO4 — CID 3734631

IUPAC6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=CC(C)C(C(=O)OCC[NH+](C)C)C(C(=O)[O-])C1
InChIInChI=1S/C14H23NO4/c1-9-7-10(2)12(11(8-9)13(16)17)14(18)19-6-5-15(3)4/h7,10-12H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyUWKFNPDBBIBDBH-UHFFFAOYSA-N
MW269.34 g/mol
LogP-1.36
Rot. Bonds5

About 6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate

6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 3734631) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID3734631
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate
SMILESCC1=CC(C)C(C(=O)OCC[NH+](C)C)C(C(=O)[O-])C1
InChIInChI=1S/C14H23NO4/c1-9-7-10(2)12(11(8-9)13(16)17)14(18)19-6-5-15(3)4/h7,10-12H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyUWKFNPDBBIBDBH-UHFFFAOYSA-N
XLogP-1.36
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of 6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate (CID 3734631) is 6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for 6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate is CC1=CC(C)C(C(=O)OCC[NH+](C)C)C(C(=O)[O-])C1.
What is the InChIKey of 6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is UWKFNPDBBIBDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-9-7-10(2)12(11(8-9)13(16)17)14(18)19-6-5-15(3)4/h7,10-12H,5-6,8H2,1-4H3,(H,16,17).
What are the key properties of 6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate?
6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of -1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3734631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).