phenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate

C14H16O4 — CID 71606329

IUPACphenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
SMILESC=C[C@@H](C)[C@](O)(C(C)=O)C(=O)Oc1ccccc1
InChIInChI=1S/C14H16O4/c1-4-10(2)14(17,11(3)15)13(16)18-12-8-6-5-7-9-12/h4-10,17H,1H2,2-3H3/t10-,14+/m1/s1
InChIKeyRIPUSMDLZALPCV-YGRLFVJLSA-N
MW248.28 g/mol
LogP1.73
Rot. Bonds5

About phenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate

phenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate (PubChem CID 71606329) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is phenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate.

Molecular Properties

Compound Namephenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
PubChem CID71606329
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namephenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
SMILESC=C[C@@H](C)[C@](O)(C(C)=O)C(=O)Oc1ccccc1
InChIInChI=1S/C14H16O4/c1-4-10(2)14(17,11(3)15)13(16)18-12-8-6-5-7-9-12/h4-10,17H,1H2,2-3H3/t10-,14+/m1/s1
InChIKeyRIPUSMDLZALPCV-YGRLFVJLSA-N
XLogP1.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
The IUPAC name of phenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate (CID 71606329) is phenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate.
What is the SMILES notation for phenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
The canonical SMILES for phenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate is C=C[C@@H](C)[C@](O)(C(C)=O)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
The InChIKey is RIPUSMDLZALPCV-YGRLFVJLSA-N. The full InChI is InChI=1S/C14H16O4/c1-4-10(2)14(17,11(3)15)13(16)18-12-8-6-5-7-9-12/h4-10,17H,1H2,2-3H3/t10-,14+/m1/s1.
What are the key properties of phenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate?
phenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate has a molecular weight of 248.28 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate is sourced from PubChem (CID 71606329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).