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

C11H17NO4 — CID 87744188

IUPAC1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)OCC(CC)OC
InChIInChI=1S/C11H17NO4/c1-5-10(14-4)7-15-9(3)16-11(13)8(2)6-12/h9-10H,2,5,7H2,1,3-4H3
InChIKeyPKPQJKOZEBUVES-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.40
Rot. Bonds7

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

1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate (PubChem CID 87744188) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate
PubChem CID87744188
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OC(C)OCC(CC)OC
InChIInChI=1S/C11H17NO4/c1-5-10(14-4)7-15-9(3)16-11(13)8(2)6-12/h9-10H,2,5,7H2,1,3-4H3
InChIKeyPKPQJKOZEBUVES-UHFFFAOYSA-N
XLogP1.40
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-(1-methoxyethoxy)ethyl 2-cyanoprop-2-enoate
CID 170426406
1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate
CID 87744175
1-propoxypropyl 2-cyanoprop-2-enoate
CID 87744314
1-butoxypropyl 2-cyanoprop-2-enoate
CID 22266567
3-(2-cyanoprop-2-enoyloxy)-2-ethylbutanoic acid
CID 160925195
2-ethylbutyl 2-cyanoprop-2-enoate
CID 5134223
2-cyanoprop-2-enoic acid;propan-2-yl 2-cyanoprop-2-enoate
CID 139581489
methyl prop-2-enoate;1-propan-2-yloxyethyl 2-cyanoprop-2-enoate
CID 174770425
4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate
CID 54200987
1-(2-methylpropoxy)ethyl 2-hydroxyprop-2-enoate
CID 139758842
3-[2-[2-(2-methoxybutoxy)butoxy]butoxy]pentane
CID 90195811
1-(2-cyanoprop-2-enoyloxy)but-2-enyl 2-cyanoprop-2-enoate
CID 73414399

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate?
The IUPAC name of 1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate (CID 87744188) is 1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate?
The canonical SMILES for 1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OC(C)OCC(CC)OC.
What is the InChIKey of 1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate?
The InChIKey is PKPQJKOZEBUVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-5-10(14-4)7-15-9(3)16-11(13)8(2)6-12/h9-10H,2,5,7H2,1,3-4H3.
What are the key properties of 1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate?
1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate has a molecular weight of 227.26 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 87744188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).