tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol

C23H26O3 — CID 87493330

IUPACtert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol
SMILESC=C(C=Cc1ccccc1)C(=O)OC(C)(C)C.C=Cc1ccc(O)cc1
InChIInChI=1S/C15H18O2.C8H8O/c1-12(14(16)17-15(2,3)4)10-11-13-8-6-5-7-9-13;1-2-7-3-5-8(9)6-4-7/h5-11H,1H2,2-4H3;2-6,9H,1H2
InChIKeyYBDMDDXODIDPSF-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.63
Rot. Bonds4

About tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol

tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol (PubChem CID 87493330) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol.

Molecular Properties

Compound Nametert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol
PubChem CID87493330
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Nametert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol
SMILESC=C(C=Cc1ccccc1)C(=O)OC(C)(C)C.C=Cc1ccc(O)cc1
InChIInChI=1S/C15H18O2.C8H8O/c1-12(14(16)17-15(2,3)4)10-11-13-8-6-5-7-9-13;1-2-7-3-5-8(9)6-4-7/h5-11H,1H2,2-4H3;2-6,9H,1H2
InChIKeyYBDMDDXODIDPSF-UHFFFAOYSA-N
XLogP5.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methylpropan-2-yl)oxycarbonyl]hexa-2,5-dienoic acid;styrene
CID 66955990
tert-butyl 2-methylidene-4-phenylbut-3-enoate;butyl prop-2-enoate;2-hydroxyethyl prop-2-enoate
CID 87950372
1-tert-butyl-4-ethenylbenzene;4-ethenylphenol;styrene
CID 174491340
4-ethenylphenol;5-phenylpenta-2,4-dienoic acid
CID 86612192
tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
CID 174057305
ethyl 2-methylidene-4-phenylbut-3-enoate
CID 54282000
methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate
CID 87484967
ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 144902381
tert-butyl prop-2-enoate;prop-1-en-2-ylbenzene;styrene
CID 174427640
tert-butyl 3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoate
CID 151965214
tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate
CID 67421785
tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;2-(2-ethoxyethoxy)ethenylbenzene
CID 158185481

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol?
The IUPAC name of tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol (CID 87493330) is tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol.
What is the SMILES notation for tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol?
The canonical SMILES for tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol is C=C(C=Cc1ccccc1)C(=O)OC(C)(C)C.C=Cc1ccc(O)cc1.
What is the InChIKey of tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol?
The InChIKey is YBDMDDXODIDPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2.C8H8O/c1-12(14(16)17-15(2,3)4)10-11-13-8-6-5-7-9-13;1-2-7-3-5-8(9)6-4-7/h5-11H,1H2,2-4H3;2-6,9H,1H2.
What are the key properties of tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol?
tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol has a molecular weight of 350.46 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylidene-4-phenylbut-3-enoate;4-ethenylphenol is sourced from PubChem (CID 87493330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).