tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate

C17H24O2 — CID 89085119

IUPACtert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccccc1C(C)(C)C
InChIInChI=1S/C17H24O2/c1-16(2,3)14-10-8-7-9-13(14)11-12-15(18)19-17(4,5)6/h7-12H,1-6H3/b12-11+
InChIKeyPHYQFCAQNXNJSV-VAWYXSNFSA-N
MW260.38 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate

tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate (PubChem CID 89085119) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate
PubChem CID89085119
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Nametert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccccc1C(C)(C)C
InChIInChI=1S/C17H24O2/c1-16(2,3)14-10-8-7-9-13(14)11-12-15(18)19-17(4,5)6/h7-12H,1-6H3/b12-11+
InChIKeyPHYQFCAQNXNJSV-VAWYXSNFSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (E)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 130331815
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527
tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate
CID 58788884
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
CID 130331865
tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate
CID 102157205
(E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide
CID 11481971
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl 3-(2-butan-2-yloxyphenyl)prop-2-enoate
CID 140807767
tert-butyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54421954
tert-butyl (E)-3-(3-cyanonaphthalen-2-yl)prop-2-enoate
CID 122389983

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate (CID 89085119) is tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccccc1C(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate?
The InChIKey is PHYQFCAQNXNJSV-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H24O2/c1-16(2,3)14-10-8-7-9-13(14)11-12-15(18)19-17(4,5)6/h7-12H,1-6H3/b12-11+.
What are the key properties of tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate?
tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate has a molecular weight of 260.38 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate is sourced from PubChem (CID 89085119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).