methyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate

C17H25BrO3 — CID 65006479

IUPACmethyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate
SMILESCCCC(CBr)(CCC)COc1cccc(C(=O)OC)c1
InChIInChI=1S/C17H25BrO3/c1-4-9-17(12-18,10-5-2)13-21-15-8-6-7-14(11-15)16(19)20-3/h6-8,11H,4-5,9-10,12-13H2,1-3H3
InChIKeyLLVBOPPQAGLKTP-UHFFFAOYSA-N
MW357.29 g/mol
LogP4.83
Rot. Bonds9

About methyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate

methyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate (PubChem CID 65006479) has the molecular formula C17H25BrO3 and a molecular weight of 357.29 g/mol. Its IUPAC name is methyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate
PubChem CID65006479
Molecular FormulaC17H25BrO3
Molecular Weight357.29 g/mol
Exact Mass356.10
IUPAC Namemethyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate
SMILESCCCC(CBr)(CCC)COc1cccc(C(=O)OC)c1
InChIInChI=1S/C17H25BrO3/c1-4-9-17(12-18,10-5-2)13-21-15-8-6-7-14(11-15)16(19)20-3/h6-8,11H,4-5,9-10,12-13H2,1-3H3
InChIKeyLLVBOPPQAGLKTP-UHFFFAOYSA-N
XLogP4.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate 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

methyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate
CID 65006433
methyl 3-ethoxybenzoate
CID 3267781
methyl 3-octoxybenzoate
CID 72706029
methyl 3-(2-bromopropan-2-yloxy)benzoate
CID 70204795
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
methyl 3-(2-iodoethoxy)benzoate
CID 10979673
methyl 3-(2-cyanoethoxy)benzoate
CID 69003479
methyl 3-carbamoyloxybenzoate
CID 795113
methyl 3-bromo-4-(3-propoxybenzoyl)oxybenzoate
CID 23012545
CID 59716384
CID 59716384
methyl 3-(4-oxobutoxy)benzoate
CID 25169734

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate?
The IUPAC name of methyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate (CID 65006479) is methyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate.
What is the SMILES notation for methyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate?
The canonical SMILES for methyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate is CCCC(CBr)(CCC)COc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate?
The InChIKey is LLVBOPPQAGLKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO3/c1-4-9-17(12-18,10-5-2)13-21-15-8-6-7-14(11-15)16(19)20-3/h6-8,11H,4-5,9-10,12-13H2,1-3H3.
What are the key properties of methyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate?
methyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate has a molecular weight of 357.29 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate is sourced from PubChem (CID 65006479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).