2-methoxypropyl 2-cyanoprop-2-enoate

C8H11NO3 — CID 22016094

IUPAC2-methoxypropyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCC(C)OC
InChIInChI=1S/C8H11NO3/c1-6(4-9)8(10)12-5-7(2)11-3/h7H,1,5H2,2-3H3
InChIKeyWPKWZTBGSAZMOA-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.64
Rot. Bonds4

About 2-methoxypropyl 2-cyanoprop-2-enoate

2-methoxypropyl 2-cyanoprop-2-enoate (PubChem CID 22016094) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-methoxypropyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-methoxypropyl 2-cyanoprop-2-enoate
PubChem CID22016094
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-methoxypropyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCC(C)OC
InChIInChI=1S/C8H11NO3/c1-6(4-9)8(10)12-5-7(2)11-3/h7H,1,5H2,2-3H3
InChIKeyWPKWZTBGSAZMOA-UHFFFAOYSA-N
XLogP0.64
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxypropyl 2-cyanoprop-2-enoate?
The IUPAC name of 2-methoxypropyl 2-cyanoprop-2-enoate (CID 22016094) is 2-methoxypropyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 2-methoxypropyl 2-cyanoprop-2-enoate?
The canonical SMILES for 2-methoxypropyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OCC(C)OC.
What is the InChIKey of 2-methoxypropyl 2-cyanoprop-2-enoate?
The InChIKey is WPKWZTBGSAZMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-6(4-9)8(10)12-5-7(2)11-3/h7H,1,5H2,2-3H3.
What are the key properties of 2-methoxypropyl 2-cyanoprop-2-enoate?
2-methoxypropyl 2-cyanoprop-2-enoate has a molecular weight of 169.18 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypropyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 22016094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).