methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate

C13H14O4 — CID 135203906

IUPACmethyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/C(=O)CCO)c1
InChIInChI=1S/C13H14O4/c1-17-13(16)11-4-2-3-10(9-11)5-6-12(15)7-8-14/h2-6,9,14H,7-8H2,1H3/b6-5+
InChIKeyGFFCPLPZIMZFQY-AATRIKPKSA-N
MW234.25 g/mol
LogP1.44
Rot. Bonds5

About methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate

methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate (PubChem CID 135203906) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate
PubChem CID135203906
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Namemethyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate
SMILESCOC(=O)c1cccc(/C=C/C(=O)CCO)c1
InChIInChI=1S/C13H14O4/c1-17-13(16)11-4-2-3-10(9-11)5-6-12(15)7-8-14/h2-6,9,14H,7-8H2,1H3/b6-5+
InChIKeyGFFCPLPZIMZFQY-AATRIKPKSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
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methyl 3-(4-aminobut-1-enyl)benzoate
CID 170487184
methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 166154993
methyl 3-[(Z)-2-pyridin-4-ylethenyl]benzoate
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ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
methyl (E)-3-(3-carbonochloridoylphenyl)prop-2-enoate
CID 12046535
methyl 3-[(E)-2-(furan-3-yl)ethenyl]benzoate
CID 102437216
methyl 3-[3-[methyl(octyl)amino]-3-oxoprop-1-enyl]benzoate
CID 139882777
methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924254

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate?
The IUPAC name of methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate (CID 135203906) is methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate.
What is the SMILES notation for methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate?
The canonical SMILES for methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate is COC(=O)c1cccc(/C=C/C(=O)CCO)c1.
What is the InChIKey of methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate?
The InChIKey is GFFCPLPZIMZFQY-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14O4/c1-17-13(16)11-4-2-3-10(9-11)5-6-12(15)7-8-14/h2-6,9,14H,7-8H2,1H3/b6-5+.
What are the key properties of methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate?
methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate has a molecular weight of 234.25 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-5-hydroxy-3-oxopent-1-enyl]benzoate is sourced from PubChem (CID 135203906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).