4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate

C14H23NO4 — CID 54200987

IUPAC4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCCCCOCC(CC)OCC
InChIInChI=1S/C14H23NO4/c1-4-13(18-5-2)11-17-8-6-7-9-19-14(16)12(3)10-15/h13H,3-9,11H2,1-2H3
InChIKeyPPFJLMMBBNHKLW-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.22
Rot. Bonds11

About 4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate

4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate (PubChem CID 54200987) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate
PubChem CID54200987
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCCCCOCC(CC)OCC
InChIInChI=1S/C14H23NO4/c1-4-13(18-5-2)11-17-8-6-7-9-19-14(16)12(3)10-15/h13H,3-9,11H2,1-2H3
InChIKeyPPFJLMMBBNHKLW-UHFFFAOYSA-N
XLogP2.22
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.22
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hexoxyethyl 2-cyanoprop-2-enoate
CID 20547382
3-propoxypropyl 2-cyanoprop-2-enoate
CID 57423290
4-(2-ethoxybutoxy)butyl 2-ethoxyethyl carbonate
CID 87247774
1-(2-pentoxyethoxy)ethyl 2-cyanoprop-2-enoate
CID 87744175
(3-butoxy-3-oxopropyl) 2-cyanoprop-2-enoate
CID 141327306
2-ethylbutyl 2-cyanoprop-2-enoate
CID 5134223
2-(2-ethoxybutoxy)ethyl methyl carbonate
CID 87247647
2-ethoxyethanol;ethyl 2-cyanoprop-2-enoate
CID 88737395
10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate
CID 18767125
1-butoxypropyl 2-cyanoprop-2-enoate
CID 22266567
propanoic acid;propyl 2-cyanoprop-2-enoate
CID 174742074
1-(2-methoxybutoxy)ethyl 2-cyanoprop-2-enoate
CID 87744188

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate?
The IUPAC name of 4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate (CID 54200987) is 4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate?
The canonical SMILES for 4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OCCCCOCC(CC)OCC.
What is the InChIKey of 4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate?
The InChIKey is PPFJLMMBBNHKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-4-13(18-5-2)11-17-8-6-7-9-19-14(16)12(3)10-15/h13H,3-9,11H2,1-2H3.
What are the key properties of 4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate?
4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate has a molecular weight of 269.34 g/mol, XLogP of 2.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxybutoxy)butyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 54200987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).