methyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate

C17H25BrO3 — CID 65006433

IUPACmethyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate
SMILESCCCC(CBr)(CCC)COc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H25BrO3/c1-4-10-17(12-18,11-5-2)13-21-15-8-6-14(7-9-15)16(19)20-3/h6-9H,4-5,10-13H2,1-3H3
InChIKeyDCKVZLNWWOHWPI-UHFFFAOYSA-N
MW357.29 g/mol
LogP4.83
Rot. Bonds9

About methyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate

methyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate (PubChem CID 65006433) has the molecular formula C17H25BrO3 and a molecular weight of 357.29 g/mol. Its IUPAC name is methyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate
PubChem CID65006433
Molecular FormulaC17H25BrO3
Molecular Weight357.29 g/mol
Exact Mass356.10
IUPAC Namemethyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate
SMILESCCCC(CBr)(CCC)COc1ccc(C(=O)OC)cc1
InChIInChI=1S/C17H25BrO3/c1-4-10-17(12-18,11-5-2)13-21-15-8-6-14(7-9-15)16(19)20-3/h6-9H,4-5,10-13H2,1-3H3
InChIKeyDCKVZLNWWOHWPI-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'}

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Related Compounds

4-[2-(bromomethyl)-2-propylpentoxy]benzamide
CID 65005743
methyl 3-[2-(bromomethyl)-2-propylpentoxy]benzoate
CID 65006479
1-[2-(bromomethyl)-2-propylpentoxy]-4-(2-methoxyethyl)benzene
CID 65006234
methyl 4-(2-amino-2-methylpropoxy)benzoate
CID 117053561
4-[2-(bromomethyl)-2-ethylbutoxy]benzamide
CID 64998999
methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate
CID 177342628
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
methyl 4-(4-bromobut-2-enoxy)benzoate
CID 53406810
methyl 4-[3-(diethylamino)propoxy]benzoate
CID 18508138
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
methyl 4-(2-methylbutoxy)benzoate
CID 18342003

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate?
The IUPAC name of methyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate (CID 65006433) is methyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate?
The canonical SMILES for methyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate is CCCC(CBr)(CCC)COc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate?
The InChIKey is DCKVZLNWWOHWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO3/c1-4-10-17(12-18,11-5-2)13-21-15-8-6-14(7-9-15)16(19)20-3/h6-9H,4-5,10-13H2,1-3H3.
What are the key properties of methyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate?
methyl 4-[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 4-[2-(bromomethyl)-2-propylpentoxy]benzoate is sourced from PubChem (CID 65006433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).