3-[(E)-tridec-10-enyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one

C20H31NO2 — CID 5362727

IUPAC3-[(E)-tridec-10-enyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCC/C=C/CCCCCCCCCc1noc2c1C(=O)CCC2
InChIInChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18(22)15-13-16-19(20)23-21-17/h3-4H,2,5-16H2,1H3/b4-3+
InChIKeyNDJBAPKQPHPDTE-ONEGZZNKSA-N
MW317.47 g/mol
LogP5.82
Rot. Bonds11

About 3-[(E)-tridec-10-enyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one

3-[(E)-tridec-10-enyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 5362727) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 3-[(E)-tridec-10-enyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[(E)-tridec-10-enyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID5362727
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name3-[(E)-tridec-10-enyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCC/C=C/CCCCCCCCCc1noc2c1C(=O)CCC2
InChIInChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18(22)15-13-16-19(20)23-21-17/h3-4H,2,5-16H2,1H3/b4-3+
InChIKeyNDJBAPKQPHPDTE-ONEGZZNKSA-N
XLogP5.82
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.47
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-tridec-10-enyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of 3-[(E)-tridec-10-enyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 5362727) is 3-[(E)-tridec-10-enyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-[(E)-tridec-10-enyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[(E)-tridec-10-enyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is CC/C=C/CCCCCCCCCc1noc2c1C(=O)CCC2.
What is the InChIKey of 3-[(E)-tridec-10-enyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is NDJBAPKQPHPDTE-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-18(22)15-13-16-19(20)23-21-17/h3-4H,2,5-16H2,1H3/b4-3+.
What are the key properties of 3-[(E)-tridec-10-enyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
3-[(E)-tridec-10-enyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 317.47 g/mol, XLogP of 5.82, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-tridec-10-enyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 5362727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).