(3-ethoxy-3-oxopropyl)-methanidylazanium

C6H13NO2 — CID 23545629

IUPAC(3-ethoxy-3-oxopropyl)-methanidylazanium
SMILES[CH2-][NH2+]CCC(=O)OCC
InChIInChI=1S/C6H13NO2/c1-3-9-6(8)4-5-7-2/h2-5,7H2,1H3
InChIKeyCQWDFRSLNAMJSL-UHFFFAOYSA-N
MW131.18 g/mol
LogP-0.71
Rot. Bonds4

About (3-ethoxy-3-oxopropyl)-methanidylazanium

(3-ethoxy-3-oxopropyl)-methanidylazanium (PubChem CID 23545629) has the molecular formula C6H13NO2 and a molecular weight of 131.18 g/mol. Its IUPAC name is (3-ethoxy-3-oxopropyl)-methanidylazanium.

Molecular Properties

Compound Name(3-ethoxy-3-oxopropyl)-methanidylazanium
PubChem CID23545629
Molecular FormulaC6H13NO2
Molecular Weight131.18 g/mol
Exact Mass131.09
IUPAC Name(3-ethoxy-3-oxopropyl)-methanidylazanium
SMILES[CH2-][NH2+]CCC(=O)OCC
InChIInChI=1S/C6H13NO2/c1-3-9-6(8)4-5-7-2/h2-5,7H2,1H3
InChIKeyCQWDFRSLNAMJSL-UHFFFAOYSA-N
XLogP-0.71
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-sulfanylpropanoate
CID 21625
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538
azane;ethyl 3-sulfanylpropanoate;hydrate
CID 174908261
ethyl hexanoate;titanium
CID 87406037
diethyl propanedioate;titanium
CID 174779178
CID 135037216
CID 135037216
ethyl 3-iodopropanoate
CID 10911297
CID 88852626
CID 88852626

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxopropyl)-methanidylazanium?
The IUPAC name of (3-ethoxy-3-oxopropyl)-methanidylazanium (CID 23545629) is (3-ethoxy-3-oxopropyl)-methanidylazanium.
What is the SMILES notation for (3-ethoxy-3-oxopropyl)-methanidylazanium?
The canonical SMILES for (3-ethoxy-3-oxopropyl)-methanidylazanium is [CH2-][NH2+]CCC(=O)OCC.
What is the InChIKey of (3-ethoxy-3-oxopropyl)-methanidylazanium?
The InChIKey is CQWDFRSLNAMJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2/c1-3-9-6(8)4-5-7-2/h2-5,7H2,1H3.
What are the key properties of (3-ethoxy-3-oxopropyl)-methanidylazanium?
(3-ethoxy-3-oxopropyl)-methanidylazanium has a molecular weight of 131.18 g/mol, XLogP of -0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxopropyl)-methanidylazanium is sourced from PubChem (CID 23545629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).