ethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate

C10H15NO4 — CID 100978491

IUPACethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1CCCOC1C#N
InChIInChI=1S/C10H15NO4/c1-2-14-10(13)9(12)7-4-3-5-15-8(7)6-11/h7-9,12H,2-5H2,1H3
InChIKeyLPUULHAAJQLIKC-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.23
Rot. Bonds3

About ethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate

ethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate (PubChem CID 100978491) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is ethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate
PubChem CID100978491
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Nameethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1CCCOC1C#N
InChIInChI=1S/C10H15NO4/c1-2-14-10(13)9(12)7-4-3-5-15-8(7)6-11/h7-9,12H,2-5H2,1H3
InChIKeyLPUULHAAJQLIKC-UHFFFAOYSA-N
XLogP0.23
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate (CID 100978491) is ethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate is CCOC(=O)C(O)C1CCCOC1C#N.
What is the InChIKey of ethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate?
The InChIKey is LPUULHAAJQLIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-2-14-10(13)9(12)7-4-3-5-15-8(7)6-11/h7-9,12H,2-5H2,1H3.
What are the key properties of ethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate?
ethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate has a molecular weight of 213.23 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyanooxan-3-yl)-2-hydroxyacetate is sourced from PubChem (CID 100978491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).