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

C14H16O5 — CID 54428904

IUPAC4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCC(O)Cc1ccccc1
InChIInChI=1S/C14H16O5/c1-18-13(16)7-8-14(17)19-10-12(15)9-11-5-3-2-4-6-11/h2-8,12,15H,9-10H2,1H3
InChIKeyWGCDRVZQUVUYSM-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.86
Rot. Bonds6

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

4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate (PubChem CID 54428904) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
PubChem CID54428904
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCC(O)Cc1ccccc1
InChIInChI=1S/C14H16O5/c1-18-13(16)7-8-14(17)19-10-12(15)9-11-5-3-2-4-6-11/h2-8,12,15H,9-10H2,1H3
InChIKeyWGCDRVZQUVUYSM-UHFFFAOYSA-N
XLogP0.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-(benzenesulfonamido)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126491777
4-O-[2-(tert-butylsulfonylamino)-3-phenylpropyl] 1-O-methyl (E)-but-2-enedioate
CID 126491762
methyl (Z)-5-hydroxy-3-methoxy-6-phenylhex-2-enoate
CID 101474320
[2-hydroxy-3-(4-propylphenyl)propyl] but-2-enoate
CID 174870803
bis[(2S)-3-phenyl-2-(propan-2-ylsulfonylamino)propyl] (E)-but-2-enedioate
CID 126492759
4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate
CID 54472095
1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492389
4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate
CID 69125293
4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate
CID 126492372
1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126483243
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489
methyl 4-(2-hydroxy-3-phenylpropoxy)butanoate
CID 175954688

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate (CID 54428904) is 4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCC(O)Cc1ccccc1.
What is the InChIKey of 4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate?
The InChIKey is WGCDRVZQUVUYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-18-13(16)7-8-14(17)19-10-12(15)9-11-5-3-2-4-6-11/h2-8,12,15H,9-10H2,1H3.
What are the key properties of 4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate?
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate has a molecular weight of 264.28 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate is sourced from PubChem (CID 54428904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).