3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one

C13H13NO3 — CID 138525009

IUPAC3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one
SMILESC=CC(O)[C@@H](C=C)n1c(=O)oc2ccccc21
InChIInChI=1S/C13H13NO3/c1-3-9(11(15)4-2)14-10-7-5-6-8-12(10)17-13(14)16/h3-9,11,15H,1-2H2/t9-,11?/m1/s1
InChIKeyZKRPHGSRCVCFPB-BFHBGLAWSA-N
MW231.25 g/mol
LogP1.87
Rot. Bonds4

About 3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one

3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one (PubChem CID 138525009) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one
PubChem CID138525009
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one
SMILESC=CC(O)[C@@H](C=C)n1c(=O)oc2ccccc21
InChIInChI=1S/C13H13NO3/c1-3-9(11(15)4-2)14-10-7-5-6-8-12(10)17-13(14)16/h3-9,11,15H,1-2H2/t9-,11?/m1/s1
InChIKeyZKRPHGSRCVCFPB-BFHBGLAWSA-N
XLogP1.87
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-chloroprop-2-enyl)-1,3-benzoxazol-2-one
CID 67297809
3-(3-hydroxy-2-methylpent-4-enoyl)-1,3-benzoxazol-2-one
CID 69466374
3-[(2R,3S)-2-ethenyl-3-hydroxyhept-6-enoyl]-1,3-benzoxazol-2-one
CID 139930642
N-ethyl-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 60601414
3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,3-benzoxazol-2-one
CID 42898184
3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one
CID 134945542
N-(4-acetylphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 18886772
3-amino-1,3-benzoxazol-2-one
CID 11412466
3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
CID 18886776
[(1R)-1-cyclopropylethyl] (2R)-2-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 95173634
N-(4-ethylphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 18886763
(2S)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 95165771

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one (CID 138525009) is 3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one is C=CC(O)[C@@H](C=C)n1c(=O)oc2ccccc21.
What is the InChIKey of 3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one?
The InChIKey is ZKRPHGSRCVCFPB-BFHBGLAWSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-9(11(15)4-2)14-10-7-5-6-8-12(10)17-13(14)16/h3-9,11,15H,1-2H2/t9-,11?/m1/s1.
What are the key properties of 3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one?
3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one has a molecular weight of 231.25 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-4-hydroxyhexa-1,5-dien-3-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 138525009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).