ethyl 2-cyano-2-(2-methoxyethoxy)acetate

C8H13NO4 — CID 175231971

IUPACethyl 2-cyano-2-(2-methoxyethoxy)acetate
SMILESCCOC(=O)C(C#N)OCCOC
InChIInChI=1S/C8H13NO4/c1-3-12-8(10)7(6-9)13-5-4-11-2/h7H,3-5H2,1-2H3
InChIKeyDNILBLWOTQUAAT-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.10
Rot. Bonds6

About ethyl 2-cyano-2-(2-methoxyethoxy)acetate

ethyl 2-cyano-2-(2-methoxyethoxy)acetate (PubChem CID 175231971) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl 2-cyano-2-(2-methoxyethoxy)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(2-methoxyethoxy)acetate
PubChem CID175231971
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl 2-cyano-2-(2-methoxyethoxy)acetate
SMILESCCOC(=O)C(C#N)OCCOC
InChIInChI=1S/C8H13NO4/c1-3-12-8(10)7(6-9)13-5-4-11-2/h7H,3-5H2,1-2H3
InChIKeyDNILBLWOTQUAAT-UHFFFAOYSA-N
XLogP0.10
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 20514541
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[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium
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1,2-dimethoxyethane;ethyl acetate
CID 87198031
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CID 55285113
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CID 40640298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(2-methoxyethoxy)acetate?
The IUPAC name of ethyl 2-cyano-2-(2-methoxyethoxy)acetate (CID 175231971) is ethyl 2-cyano-2-(2-methoxyethoxy)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(2-methoxyethoxy)acetate?
The canonical SMILES for ethyl 2-cyano-2-(2-methoxyethoxy)acetate is CCOC(=O)C(C#N)OCCOC.
What is the InChIKey of ethyl 2-cyano-2-(2-methoxyethoxy)acetate?
The InChIKey is DNILBLWOTQUAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-12-8(10)7(6-9)13-5-4-11-2/h7H,3-5H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(2-methoxyethoxy)acetate?
ethyl 2-cyano-2-(2-methoxyethoxy)acetate has a molecular weight of 187.19 g/mol, XLogP of 0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(2-methoxyethoxy)acetate is sourced from PubChem (CID 175231971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).