4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate

C15H16O7 — CID 69125293

IUPAC4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCC(O)C(=O)Oc1ccccc1
InChIInChI=1S/C15H16O7/c1-20-13(17)7-8-14(18)21-10-9-12(16)15(19)22-11-5-3-2-4-6-11/h2-8,12,16H,9-10H2,1H3
InChIKeyZQOFBXYWNMUUKM-UHFFFAOYSA-N
MW308.29 g/mol
LogP0.62
Rot. Bonds7

About 4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate

4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate (PubChem CID 69125293) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate
PubChem CID69125293
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCC(O)C(=O)Oc1ccccc1
InChIInChI=1S/C15H16O7/c1-20-13(17)7-8-14(18)21-10-9-12(16)15(19)22-11-5-3-2-4-6-11/h2-8,12,16H,9-10H2,1H3
InChIKeyZQOFBXYWNMUUKM-UHFFFAOYSA-N
XLogP0.62
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-hydroxypentanoate
CID 141237122
phenyl 4-amino-2-hydroxybutanoate
CID 54754307
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 69126172
4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate
CID 123909137
bis(phenoxycarbonylamino) (E)-but-2-enedioate
CID 88500231
phenyl (2S)-2-formamido-3-methoxypropanoate
CID 101011313
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489
phenyl (2S)-2-methoxypropanoate
CID 12621314
4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate
CID 69125355
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
2-phenoxycarbonylpentanoic acid
CID 54073131

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate (CID 69125293) is 4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCCC(O)C(=O)Oc1ccccc1.
What is the InChIKey of 4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate?
The InChIKey is ZQOFBXYWNMUUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7/c1-20-13(17)7-8-14(18)21-10-9-12(16)15(19)22-11-5-3-2-4-6-11/h2-8,12,16H,9-10H2,1H3.
What are the key properties of 4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate?
4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate has a molecular weight of 308.29 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate is sourced from PubChem (CID 69125293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).