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

C14H18O3 — CID 70989975

IUPACtert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate
SMILESCC(C)(C)OC(=O)/C(O)=C\Cc1ccccc1
InChIInChI=1S/C14H18O3/c1-14(2,3)17-13(16)12(15)10-9-11-7-5-4-6-8-11/h4-8,10,15H,9H2,1-3H3/b12-10+
InChIKeyIYPYJPNQRQMADH-ZRDIBKRKSA-N
MW234.30 g/mol
LogP3.01
Rot. Bonds3

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

tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate (PubChem CID 70989975) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate
PubChem CID70989975
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Nametert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate
SMILESCC(C)(C)OC(=O)/C(O)=C\Cc1ccccc1
InChIInChI=1S/C14H18O3/c1-14(2,3)17-13(16)12(15)10-9-11-7-5-4-6-8-11/h4-8,10,15H,9H2,1-3H3/b12-10+
InChIKeyIYPYJPNQRQMADH-ZRDIBKRKSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
tert-butyl 4-phenyl-2-propan-2-ylbut-2-enoate
CID 54019128
ditert-butyl (2E)-2-(2-phenylethylidene)pentanedioate
CID 10936923
methyl 2-methyl-4-phenylbut-2-eneperoxoate
CID 173164864
2-(dimethylamino)ethyl 2-hydroxy-4-phenylbut-2-eneperoxoate
CID 88822258
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
trimethyl-[(E)-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-enoxy]silane
CID 71271588
tert-butyl N-[(Z)-3-phenylprop-1-enyl]carbamate
CID 11983772
(E)-3-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpent-2-enoate
CID 19864050
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
phenyl 2-methyl-4-phenylbut-2-enoate
CID 174690725

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate?
The IUPAC name of tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate (CID 70989975) is tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate.
What is the SMILES notation for tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate?
The canonical SMILES for tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate is CC(C)(C)OC(=O)/C(O)=C\Cc1ccccc1.
What is the InChIKey of tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate?
The InChIKey is IYPYJPNQRQMADH-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2,3)17-13(16)12(15)10-9-11-7-5-4-6-8-11/h4-8,10,15H,9H2,1-3H3/b12-10+.
What are the key properties of tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate?
tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate has a molecular weight of 234.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-hydroxy-4-phenylbut-2-enoate is sourced from PubChem (CID 70989975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).