tert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid

C11H15NO4 — CID 174963265

IUPACtert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.CC(C)(C)OC(=O)/C=C\C#N
InChIInChI=1S/C8H11NO2.C3H4O2/c1-8(2,3)11-7(10)5-4-6-9;1-2-3(4)5/h4-5H,1-3H3;2H,1H2,(H,4,5)/b5-4-;
InChIKeyUFJWEDLFBIDDFI-MKWAYWHRSA-N
MW225.24 g/mol
LogP1.66
Rot. Bonds2

About tert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid

tert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid (PubChem CID 174963265) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is tert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Nametert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid
PubChem CID174963265
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Nametert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid
SMILESC=CC(=O)O.CC(C)(C)OC(=O)/C=C\C#N
InChIInChI=1S/C8H11NO2.C3H4O2/c1-8(2,3)11-7(10)5-4-6-9;1-2-3(4)5/h4-5H,1-3H3;2H,1H2,(H,4,5)/b5-4-;
InChIKeyUFJWEDLFBIDDFI-MKWAYWHRSA-N
XLogP1.66
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
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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Related Compounds

tert-butyl prop-2-enoate
CID 158231977
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
tert-butyl prop-2-enoate;methanol
CID 174833528
tert-butyl prop-2-enoate;carbamic acid
CID 162149452
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
2-hydroperoxy-2-methylpropane;prop-2-enoic acid
CID 158563698
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
tert-butyl prop-2-enoate;methyl prop-2-enoate
CID 174394001

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid?
The IUPAC name of tert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid (CID 174963265) is tert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for tert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid?
The canonical SMILES for tert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid is C=CC(=O)O.CC(C)(C)OC(=O)/C=C\C#N.
What is the InChIKey of tert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid?
The InChIKey is UFJWEDLFBIDDFI-MKWAYWHRSA-N. The full InChI is InChI=1S/C8H11NO2.C3H4O2/c1-8(2,3)11-7(10)5-4-6-9;1-2-3(4)5/h4-5H,1-3H3;2H,1H2,(H,4,5)/b5-4-;.
What are the key properties of tert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid?
tert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 174963265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).