3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one

C13H13NO4 — CID 69466374

IUPAC3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one
SMILESC=CC(O)C(C)C(=O)n1c(=O)oc2ccccc21
InChIInChI=1S/C13H13NO4/c1-3-10(15)8(2)12(16)14-9-6-4-5-7-11(9)18-13(14)17/h3-8,10,15H,1H2,2H3
InChIKeyOONYYMSDWYCXMA-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.42
Rot. Bonds3

About 3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one

3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one (PubChem CID 69466374) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one
PubChem CID69466374
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one
SMILESC=CC(O)C(C)C(=O)n1c(=O)oc2ccccc21
InChIInChI=1S/C13H13NO4/c1-3-10(15)8(2)12(16)14-9-6-4-5-7-11(9)18-13(14)17/h3-8,10,15H,1H2,2H3
InChIKeyOONYYMSDWYCXMA-UHFFFAOYSA-N
XLogP1.42
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S,3R)-5-fluoro-3-hydroxy-2-methylpentanoyl]-1,3-benzoxazol-2-one
CID 101344654
3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one
CID 134945542
3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one
CID 139930642
3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one
CID 138525009
3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one
CID 67297809
3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one
CID 54360408
3-(5-fluoro-3-hydroxypentanoyl)-1,3-benzoxazol-2-one
CID 59907748
3-(2-ethylsulfanyl-3-hydroxy-2-methylpentanoyl)-1,3-benzoxazol-2-one
CID 70161300
3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,3-benzoxazol-2-one
CID 42898184
N-[(E)-benzylideneamino]-2-oxo-N-phenyl-1,3-benzoxazole-3-carboxamide
CID 10737032
3-[3-(4-propylphenyl)propanoyl]-1,3-benzoxazol-2-one
CID 149456763
benzyl 2-oxo-1,3-benzoxazole-3-carboxylate
CID 56688108

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one (CID 69466374) is 3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one is C=CC(O)C(C)C(=O)n1c(=O)oc2ccccc21.
What is the InChIKey of 3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one?
The InChIKey is OONYYMSDWYCXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-10(15)8(2)12(16)14-9-6-4-5-7-11(9)18-13(14)17/h3-8,10,15H,1H2,2H3.
What are the key properties of 3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one?
3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one has a molecular weight of 247.25 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 69466374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).