tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate

C16H19NO2 — CID 58390815

IUPACtert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate
SMILESCc1cc(C#N)cc(C)c1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO2/c1-11-8-13(10-17)9-12(2)14(11)6-7-15(18)19-16(3,4)5/h6-9H,1-5H3/b7-6+
InChIKeyNWBBTHHCGQSIAM-VOTSOKGWSA-N
MW257.33 g/mol
LogP3.53
Rot. Bonds2

About tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate

tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate (PubChem CID 58390815) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate
PubChem CID58390815
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Nametert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate
SMILESCc1cc(C#N)cc(C)c1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO2/c1-11-8-13(10-17)9-12(2)14(11)6-7-15(18)19-16(3,4)5/h6-9H,1-5H3/b7-6+
InChIKeyNWBBTHHCGQSIAM-VOTSOKGWSA-N
XLogP3.53
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate
CID 24738198
tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate
CID 68649265
(E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid
CID 171027012
tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 122389984
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate
CID 67025246
tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
CID 42640542
tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate
CID 122389983
methyl 3-(4-cyano-2-methylphenyl)prop-2-enoate
CID 71376177
tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate
CID 42640185
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate (CID 58390815) is tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate is Cc1cc(C#N)cc(C)c1/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate?
The InChIKey is NWBBTHHCGQSIAM-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11-8-13(10-17)9-12(2)14(11)6-7-15(18)19-16(3,4)5/h6-9H,1-5H3/b7-6+.
What are the key properties of tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate?
tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate has a molecular weight of 257.33 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate is sourced from PubChem (CID 58390815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).