3-tridecyl-6,7-dihydro-5H-1,2-benzoxazol-4-one

C20H33NO2 — CID 586764

IUPAC3-tridecyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCCCCCCCCCCCCCc1noc2c1C(=O)CCC2
InChIInChI=1S/C20H33NO2/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/h2-16H2,1H3
InChIKeyMXABMQUZNVCXQQ-UHFFFAOYSA-N
MW319.49 g/mol
LogP6.05
Rot. Bonds12

About 3-tridecyl-6,7-dihydro-5H-1,2-benzoxazol-4-one

3-tridecyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 586764) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 3-tridecyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-tridecyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID586764
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name3-tridecyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCCCCCCCCCCCCCc1noc2c1C(=O)CCC2
InChIInChI=1S/C20H33NO2/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/h2-16H2,1H3
InChIKeyMXABMQUZNVCXQQ-UHFFFAOYSA-N
XLogP6.05
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-6,7-dihydro-1,2-benzisoxazol-4(5H)-one
CID 365021
3-Propyl-6,7-dihydro-5H-benzo[d]isoxazol-4-one oxime
CID 5407249
2-[(3,5-Dimethyl-4-isoxazolyl)methyl]cyclohexanone
CID 573494
6,6-Dimethyl-3-propyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 749816
3,6,6-Trimethyl-5,6,7-trihydrobenzo[1,2-c]isoxazol-4-one
CID 792864
3,6,6-Trimethyl-5,6,7-trihydrobenzo[2,1-d]isoxazol-4-one
CID 939993
6,7-Dihydro-5-hydroxy-3-undecyl-1,2-benzisoxazol-4(5H)-one
CID 360501
3-Methyl-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 304261
6,6-Dimethyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d]isoxazole-4,5-dione
CID 171919129
N-(3-pentadecyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene)hydroxylamine
CID 2728884
(4Z)-N-hydroxy-6,6-dimethyl-3-propyl-6,7-dihydro-1,2-benzoxazol-4(5H)-imine
CID 5407245
[(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate
CID 5407253

Frequently Asked Questions

What is the IUPAC name of 3-tridecyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of 3-tridecyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 586764) is 3-tridecyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-tridecyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for 3-tridecyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is CCCCCCCCCCCCCc1noc2c1C(=O)CCC2.
What is the InChIKey of 3-tridecyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is MXABMQUZNVCXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/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/h2-16H2,1H3.
What are the key properties of 3-tridecyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?
3-tridecyl-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 319.49 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tridecyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 586764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).