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

C14H17NO3 — CID 98784268

IUPAC6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
SMILESCc1nc2ccc(CCCCCC(=O)O)cc2o1
InChIInChI=1S/C14H17NO3/c1-10-15-12-8-7-11(9-13(12)18-10)5-3-2-4-6-14(16)17/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeySNPREOBZYUZJKD-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.32
Rot. Bonds6

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

6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid (PubChem CID 98784268) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid.

Molecular Properties

Compound Name6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
PubChem CID98784268
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
SMILESCc1nc2ccc(CCCCCC(=O)O)cc2o1
InChIInChI=1S/C14H17NO3/c1-10-15-12-8-7-11(9-13(12)18-10)5-3-2-4-6-14(16)17/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeySNPREOBZYUZJKD-UHFFFAOYSA-N
XLogP3.32
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid
CID 115218629
5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine
CID 96671897
2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid
CID 82383516
3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
CID 112519384
5-[(2-methyl-1,3-benzoxazol-6-yl)amino]-5-oxopentanoic acid
CID 115163815
4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 82495960
1-methyl-3-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]urea
CID 115169390
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110791037
4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid
CID 115218677
1-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]propan-2-one
CID 115235191
2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid
CID 117042047
3-methyl-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butanamide
CID 110791042

Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid?
The IUPAC name of 6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid (CID 98784268) is 6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid.
What is the SMILES notation for 6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid?
The canonical SMILES for 6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid is Cc1nc2ccc(CCCCCC(=O)O)cc2o1.
What is the InChIKey of 6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid?
The InChIKey is SNPREOBZYUZJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-15-12-8-7-11(9-13(12)18-10)5-3-2-4-6-14(16)17/h7-9H,2-6H2,1H3,(H,16,17).
What are the key properties of 6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid?
6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid has a molecular weight of 247.29 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid is sourced from PubChem (CID 98784268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).