[1-ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium

C9H18NO4+ — CID 59000261

IUPAC[1-ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium
SMILESCCOCCOC(=O)CC(=[NH2+])OCC
InChIInChI=1S/C9H17NO4/c1-3-12-5-6-14-9(11)7-8(10)13-4-2/h10H,3-7H2,1-2H3/p+1
InChIKeyFSKOECFFKIBOQS-UHFFFAOYSA-O
MW204.25 g/mol
LogP-0.85
Rot. Bonds7

About [1-ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium

[1-ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium (PubChem CID 59000261) has the molecular formula C9H18NO4+ and a molecular weight of 204.25 g/mol. Its IUPAC name is [1-ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium.

Molecular Properties

Compound Name[1-ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium
PubChem CID59000261
Molecular FormulaC9H18NO4+
Molecular Weight204.25 g/mol
Exact Mass204.12
IUPAC Name[1-ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium
SMILESCCOCCOC(=O)CC(=[NH2+])OCC
InChIInChI=1S/C9H17NO4/c1-3-12-5-6-14-9(11)7-8(10)13-4-2/h10H,3-7H2,1-2H3/p+1
InChIKeyFSKOECFFKIBOQS-UHFFFAOYSA-O
XLogP-0.85
TPSA70.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-ethoxy-3-iminopropionate hydrochloride
CID 75345
Propanoic acid, 3-ethoxy-3-imino-, ethyl ester
CID 75346
(1,3-Diethoxy-3-oxopropylidene)azanium chloride
CID 11171566
Carbethoxyethylacetimidate
CID 129761783
Ethyl 3-ethoxy-3-imino-2,2-dimethylpropanoate
CID 13451609
Ethyl 3-fluorooxy-3-iminopropanoate
CID 142122433
Ethyl 3-imino-3-methoxypropanoate
CID 11029967
Ethyl 3-imino-3-methoxypropanoate hydrochloride
CID 12367134
Ethyl 2-ethoxycarbonimidoylpropionate
CID 13451607
Ethyl 3-ethoxy-3-imino-2-methylpropanoate;hydrochloride
CID 13451608
Methyl 3-ethoxy-3-iminopropanoate
CID 14066263
Ethyl 3-imino-3-propan-2-yloxypropanoate
CID 15475968

Frequently Asked Questions

What is the IUPAC name of [1-ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium?
The IUPAC name of [1-ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium (CID 59000261) is [1-ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium.
What is the SMILES notation for [1-ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium?
The canonical SMILES for [1-ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium is CCOCCOC(=O)CC(=[NH2+])OCC.
What is the InChIKey of [1-ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium?
The InChIKey is FSKOECFFKIBOQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO4/c1-3-12-5-6-14-9(11)7-8(10)13-4-2/h10H,3-7H2,1-2H3/p+1.
What are the key properties of [1-ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium?
[1-ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium has a molecular weight of 204.25 g/mol, XLogP of -0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxy-3-(2-ethoxyethoxy)-3-oxopropylidene]azanium is sourced from PubChem (CID 59000261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).