6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate

C17H25N3O3 — CID 175834862

IUPAC6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate
SMILESCC(C)CCCCCOC(=O)CCc1ccc2nn(O)nc2c1
InChIInChI=1S/C17H25N3O3/c1-13(2)6-4-3-5-11-23-17(21)10-8-14-7-9-15-16(12-14)19-20(22)18-15/h7,9,12-13,22H,3-6,8,10-11H2,1-2H3
InChIKeyBCRRQBWUYYBTJW-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.36
Rot. Bonds9

About 6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate

6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate (PubChem CID 175834862) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Name6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate
PubChem CID175834862
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate
SMILESCC(C)CCCCCOC(=O)CCc1ccc2nn(O)nc2c1
InChIInChI=1S/C17H25N3O3/c1-13(2)6-4-3-5-11-23-17(21)10-8-14-7-9-15-16(12-14)19-20(22)18-15/h7,9,12-13,22H,3-6,8,10-11H2,1-2H3
InChIKeyBCRRQBWUYYBTJW-UHFFFAOYSA-N
XLogP3.36
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate 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

6-methylheptyl 3-[4-hydroxy-3-[2-[[4-[2-hydroxy-5-[3-(6-methylheptoxy)-3-oxopropyl]phenyl]benzotriazol-2-yl]methyl]benzotriazol-4-yl]phenyl]propanoate
CID 136651112
8-methylnonyl 3-phenylpropanoate
CID 129279386
7-methyloctyl 4-oxo-4-phenylbutanoate
CID 123479045
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
15-methylhexadecyl 4-methylpentanoate
CID 175048377
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
14-methylpentadecyl 9-methyldecanoate
CID 139914480

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate?
The IUPAC name of 6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate (CID 175834862) is 6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate.
What is the SMILES notation for 6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate?
The canonical SMILES for 6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate is CC(C)CCCCCOC(=O)CCc1ccc2nn(O)nc2c1.
What is the InChIKey of 6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate?
The InChIKey is BCRRQBWUYYBTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-13(2)6-4-3-5-11-23-17(21)10-8-14-7-9-15-16(12-14)19-20(22)18-15/h7,9,12-13,22H,3-6,8,10-11H2,1-2H3.
What are the key properties of 6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate?
6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate has a molecular weight of 319.41 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 3-(2-hydroxybenzotriazol-5-yl)propanoate is sourced from PubChem (CID 175834862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).