1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate

C13H21NO4 — CID 87744175

IUPAC1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)OCCOCCCCC
InChIInChI=1S/C13H21NO4/c1-4-5-6-7-16-8-9-17-12(3)18-13(15)11(2)10-14/h12H,2,4-9H2,1,3H3
InChIKeyMVXYWJQHCJTKCZ-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.18
Rot. Bonds10

About 1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate

1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate (PubChem CID 87744175) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate
PubChem CID87744175
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)OCCOCCCCC
InChIInChI=1S/C13H21NO4/c1-4-5-6-7-16-8-9-17-12(3)18-13(15)11(2)10-14/h12H,2,4-9H2,1,3H3
InChIKeyMVXYWJQHCJTKCZ-UHFFFAOYSA-N
XLogP2.18
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hexoxyethyl 2-cyanoprop-2-enoate
CID 20547382
1-butoxypropyl 2-cyanoprop-2-enoate
CID 22266567
bis[1-(2-hexoxyethoxy)ethyl] hexanedioate
CID 87924919
1-propoxypropyl 2-cyanoprop-2-enoate
CID 87744314
4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate
CID 54200987
3-propoxypropyl 2-cyanoprop-2-enoate
CID 57423290
bis[1-[1-(2-butoxyethoxy)ethoxy]-1-oxopropan-2-yl]tin(2+)
CID 88670206
1-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 141487666
ethyl 3-(2-cyanoprop-2-enoyloxy)octanoate
CID 87320372
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-ol
CID 175740296
1-(2-hexoxyethoxy)ethyl formate
CID 173130576
propan-2-yl 4-(2-dodecoxyethoxy)butanoate
CID 121469783

Frequently Asked Questions

What is the IUPAC name of 1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate?
The IUPAC name of 1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate (CID 87744175) is 1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate?
The canonical SMILES for 1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(C)OCCOCCCCC.
What is the InChIKey of 1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate?
The InChIKey is MVXYWJQHCJTKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-5-6-7-16-8-9-17-12(3)18-13(15)11(2)10-14/h12H,2,4-9H2,1,3H3.
What are the key properties of 1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate?
1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate has a molecular weight of 255.31 g/mol, XLogP of 2.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 87744175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).