methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate

C15H17NO2 — CID 19183366

IUPACmethyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H17NO2/c1-15(2,3)13-7-5-11(6-8-13)9-12(10-16)14(17)18-4/h5-9H,1-4H3/b12-9-
InChIKeyAIBFWNSVNDGWRB-XFXZXTDPSA-N
MW243.31 g/mol
LogP3.06
Rot. Bonds2

About methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate

methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate (PubChem CID 19183366) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
PubChem CID19183366
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namemethyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H17NO2/c1-15(2,3)13-7-5-11(6-8-13)9-12(10-16)14(17)18-4/h5-9H,1-4H3/b12-9-
InChIKeyAIBFWNSVNDGWRB-XFXZXTDPSA-N
XLogP3.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 67839057
methyl 2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 5047473
(4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate
CID 730558
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 19195068
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889
3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 3749505
methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate
CID 4200264
3-(4-tert-butylphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 4542593
methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 2426900
(E)-3-(4-tert-butylphenyl)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 18225943

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate (CID 19183366) is methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C\c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate?
The InChIKey is AIBFWNSVNDGWRB-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H17NO2/c1-15(2,3)13-7-5-11(6-8-13)9-12(10-16)14(17)18-4/h5-9H,1-4H3/b12-9-.
What are the key properties of methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate?
methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate has a molecular weight of 243.31 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 19183366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).