tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate

C15H17NO2 — CID 68649265

IUPACtert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate
SMILESCc1cc(C=CC(=O)OC(C)(C)C)ccc1C#N
InChIInChI=1S/C15H17NO2/c1-11-9-12(5-7-13(11)10-16)6-8-14(17)18-15(2,3)4/h5-9H,1-4H3
InChIKeyHTWVHTKBFIGLIA-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate

tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate (PubChem CID 68649265) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate
PubChem CID68649265
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nametert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate
SMILESCc1cc(C=CC(=O)OC(C)(C)C)ccc1C#N
InChIInChI=1S/C15H17NO2/c1-11-9-12(5-7-13(11)10-16)6-8-14(17)18-15(2,3)4/h5-9H,1-4H3
InChIKeyHTWVHTKBFIGLIA-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
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 (E)-3-(4-cyano-3-methoxyphenyl)prop-2-enoate
CID 68777112
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 122389984
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
4-(2-cyanoethenyl)-2-methylbenzonitrile
CID 169483493
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate
CID 58390815
tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate
CID 122389983
tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate
CID 129491127
tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate
CID 24738198
tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
CID 42640542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate?
The IUPAC name of tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate (CID 68649265) is tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate is Cc1cc(C=CC(=O)OC(C)(C)C)ccc1C#N.
What is the InChIKey of tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate?
The InChIKey is HTWVHTKBFIGLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-11-9-12(5-7-13(11)10-16)6-8-14(17)18-15(2,3)4/h5-9H,1-4H3.
What are the key properties of tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate?
tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate has a molecular weight of 243.31 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 68649265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).