propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate

C13H14O4 — CID 82627877

IUPACpropan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate
SMILESCC(C)OC(=O)C(=O)/C=C(\O)c1ccccc1
InChIInChI=1S/C13H14O4/c1-9(2)17-13(16)12(15)8-11(14)10-6-4-3-5-7-10/h3-9,14H,1-2H3/b11-8-
InChIKeyVSQBTAFWXTWGLW-FLIBITNWSA-N
MW234.25 g/mol
LogP2.11
Rot. Bonds4

About propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate

propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate (PubChem CID 82627877) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate
PubChem CID82627877
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namepropan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate
SMILESCC(C)OC(=O)C(=O)/C=C(\O)c1ccccc1
InChIInChI=1S/C13H14O4/c1-9(2)17-13(16)12(15)8-11(14)10-6-4-3-5-7-10/h3-9,14H,1-2H3/b11-8-
InChIKeyVSQBTAFWXTWGLW-FLIBITNWSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
1-O-methyl 5-O-propan-2-yl 2-anilino-4-oxopent-2-enedioate
CID 23278565
1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 871908
(Z)-1-hydroxy-5-methyl-1-phenylhex-1-en-3-one
CID 5377692
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
methyl (Z)-4-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enoate
CID 6917291
3-hydroxy-3-phenyl-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 3102941
methyl (Z)-4-hydroxy-2-oxo-4-pyridin-4-ylbut-3-enoate
CID 59314565
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);zinc
CID 5369713
ethyl 6-ethyl-1-[[4-[(Z)-1-hydroxy-3,4-dioxo-4-propan-2-yloxybut-1-enyl]phenyl]methyl]-2-oxo-4-phenylpyrimidine-5-carboxylate
CID 127035235
methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7147511
butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium
CID 140597245

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate?
The IUPAC name of propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate (CID 82627877) is propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate.
What is the SMILES notation for propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate?
The canonical SMILES for propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate is CC(C)OC(=O)C(=O)/C=C(\O)c1ccccc1.
What is the InChIKey of propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate?
The InChIKey is VSQBTAFWXTWGLW-FLIBITNWSA-N. The full InChI is InChI=1S/C13H14O4/c1-9(2)17-13(16)12(15)8-11(14)10-6-4-3-5-7-10/h3-9,14H,1-2H3/b11-8-.
What are the key properties of propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate?
propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate has a molecular weight of 234.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate is sourced from PubChem (CID 82627877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).