3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one

C13H13NO3 — CID 139305530

IUPAC3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one
SMILESO=c1onc(CCC/C=C/c2ccccc2)o1
InChIInChI=1S/C13H13NO3/c15-13-16-12(14-17-13)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-5,7-9H,2,6,10H2/b9-5+
InChIKeyDYHOJSVWVCSKHP-WEVVVXLNSA-N
MW231.25 g/mol
LogP2.66
Rot. Bonds5

About 3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one

3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one (PubChem CID 139305530) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one.

Molecular Properties

Compound Name3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one
PubChem CID139305530
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one
SMILESO=c1onc(CCC/C=C/c2ccccc2)o1
InChIInChI=1S/C13H13NO3/c15-13-16-12(14-17-13)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-5,7-9H,2,6,10H2/b9-5+
InChIKeyDYHOJSVWVCSKHP-WEVVVXLNSA-N
XLogP2.66
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-4-phenylbut-3-enyl]-1,4,2-dioxazol-5-one
CID 177224274
[(E)-5-bromopent-1-enyl]benzene
CID 10977131
[(E)-5-iodopent-1-enyl]benzene
CID 87330563
[(E)-6-bromohex-1-enyl]benzene
CID 11172477
ethane;[(E)-pent-1-enyl]benzene
CID 143265687
(E)-5-phenylpent-4-enal
CID 11105652
[(E)-octadec-1-enyl]benzene
CID 22722345
(E)-9-phenylnon-8-en-1-ol
CID 10489025
trimethoxy(5-phenylpent-4-enyl)silane
CID 57062369
7-phenylhept-6-en-2-one
CID 582607
5-phenoxypent-1-enylbenzene
CID 173201484
6-phenylhex-5-enyl formate
CID 91069626

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one?
The IUPAC name of 3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one (CID 139305530) is 3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one.
What is the SMILES notation for 3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one?
The canonical SMILES for 3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one is O=c1onc(CCC/C=C/c2ccccc2)o1.
What is the InChIKey of 3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one?
The InChIKey is DYHOJSVWVCSKHP-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H13NO3/c15-13-16-12(14-17-13)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-5,7-9H,2,6,10H2/b9-5+.
What are the key properties of 3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one?
3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one has a molecular weight of 231.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-phenylpent-4-enyl]-1,4,2-dioxazol-5-one is sourced from PubChem (CID 139305530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).