2-hexoxyethyl 2-cyanoprop-2-enoate

C12H19NO3 — CID 20547382

IUPAC2-hexoxyethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCCOCCCCCC
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-7-15-8-9-16-12(14)11(2)10-13/h2-9H2,1H3
InChIKeyRGBNYZUANKCQNN-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.21
Rot. Bonds9

About 2-hexoxyethyl 2-cyanoprop-2-enoate

2-hexoxyethyl 2-cyanoprop-2-enoate (PubChem CID 20547382) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-hexoxyethyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-hexoxyethyl 2-cyanoprop-2-enoate
PubChem CID20547382
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-hexoxyethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCCOCCCCCC
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-7-15-8-9-16-12(14)11(2)10-13/h2-9H2,1H3
InChIKeyRGBNYZUANKCQNN-UHFFFAOYSA-N
XLogP2.21
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-propoxypropyl 2-cyanoprop-2-enoate
CID 57423290
1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate
CID 87744175
2-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102117026
(3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate
CID 141327306
12-octoxydodecyl 2-methylprop-2-enoate
CID 139797904
5-pentoxypentyl 2-methylprop-2-enoate
CID 139797922
10-pentoxydecyl 2-methylprop-2-enoate
CID 139797940
4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate
CID 54200987
bis(2-butoxyethyl) 2-methylidenepropanedioate
CID 156690471
bis[2-(2-butoxyethoxy)ethyl] oxalate
CID 3521781
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22247396
potassium;hydride;2-tetradecoxyethyl acetate
CID 174815000

Frequently Asked Questions

What is the IUPAC name of 2-hexoxyethyl 2-cyanoprop-2-enoate?
The IUPAC name of 2-hexoxyethyl 2-cyanoprop-2-enoate (CID 20547382) is 2-hexoxyethyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 2-hexoxyethyl 2-cyanoprop-2-enoate?
The canonical SMILES for 2-hexoxyethyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OCCOCCCCCC.
What is the InChIKey of 2-hexoxyethyl 2-cyanoprop-2-enoate?
The InChIKey is RGBNYZUANKCQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-4-5-6-7-15-8-9-16-12(14)11(2)10-13/h2-9H2,1H3.
What are the key properties of 2-hexoxyethyl 2-cyanoprop-2-enoate?
2-hexoxyethyl 2-cyanoprop-2-enoate has a molecular weight of 225.29 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxyethyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 20547382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).