6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid

C14H17NO4 — CID 98033149

IUPAC6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid
SMILESCn1c(=O)oc2ccc(CCCCCC(=O)O)cc21
InChIInChI=1S/C14H17NO4/c1-15-11-9-10(5-3-2-4-6-13(16)17)7-8-12(11)19-14(15)18/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeySREOVUPSAAGUQO-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.32
Rot. Bonds6

About 6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid

6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid (PubChem CID 98033149) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid.

Molecular Properties

Compound Name6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid
PubChem CID98033149
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid
SMILESCn1c(=O)oc2ccc(CCCCCC(=O)O)cc21
InChIInChI=1S/C14H17NO4/c1-15-11-9-10(5-3-2-4-6-13(16)17)7-8-12(11)19-14(15)18/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeySREOVUPSAAGUQO-UHFFFAOYSA-N
XLogP2.32
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.32
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-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116926676
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116926949
(E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid
CID 116865969
3-methyl-5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-benzoxazol-2-one
CID 110683403
2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 117375661
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
1-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-propylurea
CID 110776303
N-butan-2-yl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 110683389
N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-phenylpropanamide
CID 110786871
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 110792263
1-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-phenylurea
CID 110776299

Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid?
The IUPAC name of 6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid (CID 98033149) is 6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid.
What is the SMILES notation for 6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid?
The canonical SMILES for 6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid is Cn1c(=O)oc2ccc(CCCCCC(=O)O)cc21.
What is the InChIKey of 6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid?
The InChIKey is SREOVUPSAAGUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-15-11-9-10(5-3-2-4-6-13(16)17)7-8-12(11)19-14(15)18/h7-9H,2-6H2,1H3,(H,16,17).
What are the key properties of 6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid?
6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid is sourced from PubChem (CID 98033149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).