ethoxycarbonyl-(methoxymethyl)-methyl-prop-2-enylazanium

C9H18NO3+ — CID 54507605

IUPACethoxycarbonyl-(methoxymethyl)-methyl-prop-2-enylazanium
SMILESC=CC[N+](C)(COC)C(=O)OCC
InChIInChI=1S/C9H18NO3/c1-5-7-10(3,8-12-4)9(11)13-6-2/h5H,1,6-8H2,2-4H3/q+1
InChIKeyASRSZNVGIXYEIF-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.38
Rot. Bonds5

About ethoxycarbonyl-(methoxymethyl)-methyl-prop-2-enylazanium

ethoxycarbonyl-(methoxymethyl)-methyl-prop-2-enylazanium (PubChem CID 54507605) has the molecular formula C9H18NO3+ and a molecular weight of 188.25 g/mol. Its IUPAC name is ethoxycarbonyl-(methoxymethyl)-methyl-prop-2-enylazanium.

Molecular Properties

Compound Nameethoxycarbonyl-(methoxymethyl)-methyl-prop-2-enylazanium
PubChem CID54507605
Molecular FormulaC9H18NO3+
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Nameethoxycarbonyl-(methoxymethyl)-methyl-prop-2-enylazanium
SMILESC=CC[N+](C)(COC)C(=O)OCC
InChIInChI=1S/C9H18NO3/c1-5-7-10(3,8-12-4)9(11)13-6-2/h5H,1,6-8H2,2-4H3/q+1
InChIKeyASRSZNVGIXYEIF-UHFFFAOYSA-N
XLogP1.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyl-(methoxymethyl)-methyl-prop-2-enylazanium?
The IUPAC name of ethoxycarbonyl-(methoxymethyl)-methyl-prop-2-enylazanium (CID 54507605) is ethoxycarbonyl-(methoxymethyl)-methyl-prop-2-enylazanium.
What is the SMILES notation for ethoxycarbonyl-(methoxymethyl)-methyl-prop-2-enylazanium?
The canonical SMILES for ethoxycarbonyl-(methoxymethyl)-methyl-prop-2-enylazanium is C=CC[N+](C)(COC)C(=O)OCC.
What is the InChIKey of ethoxycarbonyl-(methoxymethyl)-methyl-prop-2-enylazanium?
The InChIKey is ASRSZNVGIXYEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO3/c1-5-7-10(3,8-12-4)9(11)13-6-2/h5H,1,6-8H2,2-4H3/q+1.
What are the key properties of ethoxycarbonyl-(methoxymethyl)-methyl-prop-2-enylazanium?
ethoxycarbonyl-(methoxymethyl)-methyl-prop-2-enylazanium has a molecular weight of 188.25 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyl-(methoxymethyl)-methyl-prop-2-enylazanium is sourced from PubChem (CID 54507605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).