2-cyanoethyl (E)-3-acetyloxybut-2-enoate

C9H11NO4 — CID 175675511

IUPAC2-cyanoethyl (E)-3-acetyloxybut-2-enoate
SMILESCC(=O)O/C(C)=C/C(=O)OCCC#N
InChIInChI=1S/C9H11NO4/c1-7(14-8(2)11)6-9(12)13-5-3-4-10/h6H,3,5H2,1-2H3/b7-6+
InChIKeyBSMAERZMPFWJKZ-VOTSOKGWSA-N
MW197.19 g/mol
LogP0.91
Rot. Bonds4

About 2-cyanoethyl (E)-3-acetyloxybut-2-enoate

2-cyanoethyl (E)-3-acetyloxybut-2-enoate (PubChem CID 175675511) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-cyanoethyl (E)-3-acetyloxybut-2-enoate.

Molecular Properties

Compound Name2-cyanoethyl (E)-3-acetyloxybut-2-enoate
PubChem CID175675511
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-cyanoethyl (E)-3-acetyloxybut-2-enoate
SMILESCC(=O)O/C(C)=C/C(=O)OCCC#N
InChIInChI=1S/C9H11NO4/c1-7(14-8(2)11)6-9(12)13-5-3-4-10/h6H,3,5H2,1-2H3/b7-6+
InChIKeyBSMAERZMPFWJKZ-VOTSOKGWSA-N
XLogP0.91
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyanoethyl acetate;ethane
CID 145130643
prop-2-enyl (Z)-3-acetyloxybut-2-enoate
CID 20836239
2-cyanoethyl 2-methylprop-2-enoate;2-cyanoethyl prop-2-enoate
CID 175522634
methyl (Z)-3-acetyloxybut-2-enoate
CID 6437326
2-cyanoethyl 3-ethoxyprop-2-enoate
CID 152664001
2-cyanoethyl (E)-3-amino-3-phenylprop-2-enoate
CID 70073168
2-cyanoethyl prop-2-enoate;1,4-xylene
CID 67852962
2-cyanoethyl 2-methylhept-2-enoate
CID 174782105
azane;2-cyanoethyl hydrogen carbonate
CID 174589632
1-cyanoprop-1-en-2-yl acetate
CID 71379266
7-cyanohept-3-ynyl acetate
CID 102340058
butan-1-amine;2-cyanoethyl but-2-enoate
CID 173419918

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl (E)-3-acetyloxybut-2-enoate?
The IUPAC name of 2-cyanoethyl (E)-3-acetyloxybut-2-enoate (CID 175675511) is 2-cyanoethyl (E)-3-acetyloxybut-2-enoate.
What is the SMILES notation for 2-cyanoethyl (E)-3-acetyloxybut-2-enoate?
The canonical SMILES for 2-cyanoethyl (E)-3-acetyloxybut-2-enoate is CC(=O)O/C(C)=C/C(=O)OCCC#N.
What is the InChIKey of 2-cyanoethyl (E)-3-acetyloxybut-2-enoate?
The InChIKey is BSMAERZMPFWJKZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H11NO4/c1-7(14-8(2)11)6-9(12)13-5-3-4-10/h6H,3,5H2,1-2H3/b7-6+.
What are the key properties of 2-cyanoethyl (E)-3-acetyloxybut-2-enoate?
2-cyanoethyl (E)-3-acetyloxybut-2-enoate has a molecular weight of 197.19 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl (E)-3-acetyloxybut-2-enoate is sourced from PubChem (CID 175675511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).