3-(2-cyanoethoxycarbonyl)but-3-enoic acid

C8H9NO4 — CID 154248155

IUPAC3-(2-cyanoethoxycarbonyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCCC#N
InChIInChI=1S/C8H9NO4/c1-6(5-7(10)11)8(12)13-4-2-3-9/h1-2,4-5H2,(H,10,11)
InChIKeyNTCQBQPPAHQIKC-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.47
Rot. Bonds5

About 3-(2-cyanoethoxycarbonyl)but-3-enoic acid

3-(2-cyanoethoxycarbonyl)but-3-enoic acid (PubChem CID 154248155) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 3-(2-cyanoethoxycarbonyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(2-cyanoethoxycarbonyl)but-3-enoic acid
PubChem CID154248155
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3-(2-cyanoethoxycarbonyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OCCC#N
InChIInChI=1S/C8H9NO4/c1-6(5-7(10)11)8(12)13-4-2-3-9/h1-2,4-5H2,(H,10,11)
InChIKeyNTCQBQPPAHQIKC-UHFFFAOYSA-N
XLogP0.47
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl 2-(chloromethyl)prop-2-enoate
CID 23382009
2-cyanoethyl 2-methylprop-2-enoate;3-cyanopropanoic acid
CID 174752045
3-(4-cyano-2-methylbutan-2-yl)oxycarbonylbut-3-enoic acid
CID 54448497
azane;2-cyanoethyl hydrogen carbonate
CID 174589632
2-cyanoethyl 3-bromo-2-oxopropanoate
CID 86090895
barium(2+);3-ethoxycarbonylbut-3-enoic acid;hydride
CID 173454409
3-(2,2-dihydroxyethoxycarbonyl)but-3-enoic acid
CID 22167122
3-methoxycarbonylbut-3-enoic acid
CID 4613903
2-cyanoethyl 2-[[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-[2-(2-isocyanoethoxycarbonyl)prop-2-enoxymethyl]propoxy]methyl]prop-2-enoate
CID 23382007
2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate
CID 175522634
3-(16-methylheptadecoxycarbonyl)but-3-enoic acid
CID 90733703
3-(3-phenylpropoxycarbonyl)but-3-enoic acid
CID 156869818

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethoxycarbonyl)but-3-enoic acid?
The IUPAC name of 3-(2-cyanoethoxycarbonyl)but-3-enoic acid (CID 154248155) is 3-(2-cyanoethoxycarbonyl)but-3-enoic acid.
What is the SMILES notation for 3-(2-cyanoethoxycarbonyl)but-3-enoic acid?
The canonical SMILES for 3-(2-cyanoethoxycarbonyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)OCCC#N.
What is the InChIKey of 3-(2-cyanoethoxycarbonyl)but-3-enoic acid?
The InChIKey is NTCQBQPPAHQIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-6(5-7(10)11)8(12)13-4-2-3-9/h1-2,4-5H2,(H,10,11).
What are the key properties of 3-(2-cyanoethoxycarbonyl)but-3-enoic acid?
3-(2-cyanoethoxycarbonyl)but-3-enoic acid has a molecular weight of 183.16 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethoxycarbonyl)but-3-enoic acid is sourced from PubChem (CID 154248155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).