2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile

C13H21NO2 — CID 174183378

IUPAC2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile
SMILESC=CCC(C#N)(CC=C)CCOCCOC
InChIInChI=1S/C13H21NO2/c1-4-6-13(12-14,7-5-2)8-9-16-11-10-15-3/h4-5H,1-2,6-11H2,3H3
InChIKeyQQHZTGWZADASCX-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.70
Rot. Bonds10

About 2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile

2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile (PubChem CID 174183378) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile.

Molecular Properties

Compound Name2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile
PubChem CID174183378
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile
SMILESC=CCC(C#N)(CC=C)CCOCCOC
InChIInChI=1S/C13H21NO2/c1-4-6-13(12-14,7-5-2)8-9-16-11-10-15-3/h4-5H,1-2,6-11H2,3H3
InChIKeyQQHZTGWZADASCX-UHFFFAOYSA-N
XLogP2.70
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile?
The IUPAC name of 2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile (CID 174183378) is 2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile.
What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile?
The canonical SMILES for 2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile is C=CCC(C#N)(CC=C)CCOCCOC.
What is the InChIKey of 2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile?
The InChIKey is QQHZTGWZADASCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-6-13(12-14,7-5-2)8-9-16-11-10-15-3/h4-5H,1-2,6-11H2,3H3.
What are the key properties of 2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile?
2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile has a molecular weight of 223.32 g/mol, XLogP of 2.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethoxy)ethyl]-2-prop-2-enylpent-4-enenitrile is sourced from PubChem (CID 174183378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).