tert-butyl (E)-2-methyl-4-phenylbut-2-enoate

C15H20O2 — CID 10857330

IUPACtert-butyl (E)-2-methyl-4-phenylbut-2-enoate
SMILESC/C(=C\Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20O2/c1-12(14(16)17-15(2,3)4)10-11-13-8-6-5-7-9-13/h5-10H,11H2,1-4H3/b12-10+
InChIKeyNWPNEOQXMOHZJM-ZRDIBKRKSA-N
MW232.32 g/mol
LogP3.52
Rot. Bonds3

About tert-butyl (E)-2-methyl-4-phenylbut-2-enoate

tert-butyl (E)-2-methyl-4-phenylbut-2-enoate (PubChem CID 10857330) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is tert-butyl (E)-2-methyl-4-phenylbut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-methyl-4-phenylbut-2-enoate
PubChem CID10857330
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Nametert-butyl (E)-2-methyl-4-phenylbut-2-enoate
SMILESC/C(=C\Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20O2/c1-12(14(16)17-15(2,3)4)10-11-13-8-6-5-7-9-13/h5-10H,11H2,1-4H3/b12-10+
InChIKeyNWPNEOQXMOHZJM-ZRDIBKRKSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate
CID 70989975
tert-butyl 4-phenyl-2-propan-2-ylbut-2-enoate
CID 54019128
ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate
CID 10936923
phenyl 2-methyl-4-phenylbut-2-enoate
CID 174690725
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
methyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173164864
ethyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173451384
tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate
CID 174508646
tert-butyl N-[(E)-1-hydroxy-4-phenylbut-2-en-2-yl]carbamate
CID 100950560
methyl (E)-2-methoxy-4-phenylbut-2-enoate
CID 11171761
benzyl 4-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 54385899
trimethyl-[(E)-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-enoxy]silane
CID 71271588

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-methyl-4-phenylbut-2-enoate?
The IUPAC name of tert-butyl (E)-2-methyl-4-phenylbut-2-enoate (CID 10857330) is tert-butyl (E)-2-methyl-4-phenylbut-2-enoate.
What is the SMILES notation for tert-butyl (E)-2-methyl-4-phenylbut-2-enoate?
The canonical SMILES for tert-butyl (E)-2-methyl-4-phenylbut-2-enoate is C/C(=C\Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-2-methyl-4-phenylbut-2-enoate?
The InChIKey is NWPNEOQXMOHZJM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H20O2/c1-12(14(16)17-15(2,3)4)10-11-13-8-6-5-7-9-13/h5-10H,11H2,1-4H3/b12-10+.
What are the key properties of tert-butyl (E)-2-methyl-4-phenylbut-2-enoate?
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate has a molecular weight of 232.32 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-methyl-4-phenylbut-2-enoate is sourced from PubChem (CID 10857330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).