3-ethoxy-2-[(1-ethyltetrazol-5-yl)methyl]-3-oxopropanoic acid

C9H14N4O4 — CID 90715310

IUPAC3-ethoxy-2-[(1-ethyltetrazol-5-yl)methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1nnnn1CC)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-3-13-7(10-11-12-13)5-6(8(14)15)9(16)17-4-2/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyRNNKBBGUDMZKLQ-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.50
Rot. Bonds6

About 3-ethoxy-2-[(1-ethyltetrazol-5-yl)methyl]-3-oxopropanoic acid

3-ethoxy-2-[(1-ethyltetrazol-5-yl)methyl]-3-oxopropanoic acid (PubChem CID 90715310) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-ethoxy-2-[(1-ethyltetrazol-5-yl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-[(1-ethyltetrazol-5-yl)methyl]-3-oxopropanoic acid
PubChem CID90715310
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name3-ethoxy-2-[(1-ethyltetrazol-5-yl)methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C(Cc1nnnn1CC)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-3-13-7(10-11-12-13)5-6(8(14)15)9(16)17-4-2/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyRNNKBBGUDMZKLQ-UHFFFAOYSA-N
XLogP-0.50
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[(1-ethyltetrazol-5-yl)methyl]-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-[(1-ethyltetrazol-5-yl)methyl]-3-oxopropanoic acid (CID 90715310) is 3-ethoxy-2-[(1-ethyltetrazol-5-yl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-[(1-ethyltetrazol-5-yl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-[(1-ethyltetrazol-5-yl)methyl]-3-oxopropanoic acid is CCOC(=O)C(Cc1nnnn1CC)C(=O)O.
What is the InChIKey of 3-ethoxy-2-[(1-ethyltetrazol-5-yl)methyl]-3-oxopropanoic acid?
The InChIKey is RNNKBBGUDMZKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-3-13-7(10-11-12-13)5-6(8(14)15)9(16)17-4-2/h6H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-ethoxy-2-[(1-ethyltetrazol-5-yl)methyl]-3-oxopropanoic acid?
3-ethoxy-2-[(1-ethyltetrazol-5-yl)methyl]-3-oxopropanoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[(1-ethyltetrazol-5-yl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 90715310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).