3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid

C17H23NO4 — CID 82062882

IUPAC3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
SMILESCCCCCCCCCn1c(=O)oc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H23NO4/c1-2-3-4-5-6-7-8-11-18-14-10-9-13(16(19)20)12-15(14)22-17(18)21/h9-10,12H,2-8,11H2,1H3,(H,19,20)
InChIKeyVFDLRSRCIOTEEV-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.04
Rot. Bonds9

About 3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid

3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid (PubChem CID 82062882) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
PubChem CID82062882
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
SMILESCCCCCCCCCn1c(=O)oc2cc(C(=O)O)ccc21
InChIInChI=1S/C17H23NO4/c1-2-3-4-5-6-7-8-11-18-14-10-9-13(16(19)20)12-15(14)22-17(18)21/h9-10,12H,2-8,11H2,1H3,(H,19,20)
InChIKeyVFDLRSRCIOTEEV-UHFFFAOYSA-N
XLogP4.04
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 93211222
3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82063191
6-bromo-3-butyl-1,3-benzoxazol-2-one
CID 3121349
6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
CID 55053743
6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299172
3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062852
6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 114874044
2-oxo-3-(3-phenylpropyl)-1,3-benzoxazole-5-carboxylic acid
CID 82062913
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
6-(cyclohexanecarbonyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299889
3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one
CID 62298450
3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one
CID 82984978

Frequently Asked Questions

What is the IUPAC name of 3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid (CID 82062882) is 3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid is CCCCCCCCCn1c(=O)oc2cc(C(=O)O)ccc21.
What is the InChIKey of 3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is VFDLRSRCIOTEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-3-4-5-6-7-8-11-18-14-10-9-13(16(19)20)12-15(14)22-17(18)21/h9-10,12H,2-8,11H2,1H3,(H,19,20).
What are the key properties of 3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid?
3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 82062882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).