[(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate

C15H21BrO2 — CID 23253601

IUPAC[(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate
SMILESCC(C)[C@H](CCBr)CCOC(=O)c1ccccc1
InChIInChI=1S/C15H21BrO2/c1-12(2)13(8-10-16)9-11-18-15(17)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t13-/m1/s1
InChIKeyZRPMFYHXZDCHTH-CYBMUJFWSA-N
MW313.23 g/mol
LogP4.29
Rot. Bonds7

About [(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate

[(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate (PubChem CID 23253601) has the molecular formula C15H21BrO2 and a molecular weight of 313.23 g/mol. Its IUPAC name is [(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate.

Molecular Properties

Compound Name[(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate
PubChem CID23253601
Molecular FormulaC15H21BrO2
Molecular Weight313.23 g/mol
Exact Mass312.07
IUPAC Name[(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate
SMILESCC(C)[C@H](CCBr)CCOC(=O)c1ccccc1
InChIInChI=1S/C15H21BrO2/c1-12(2)13(8-10-16)9-11-18-15(17)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t13-/m1/s1
InChIKeyZRPMFYHXZDCHTH-CYBMUJFWSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate
CID 175121795
(5,5-difluoro-3-methylpentyl) benzoate
CID 132601505
4-bromopentyl benzoate
CID 11288720
3-benzamidobutyl benzoate
CID 151154190
3-propan-2-yloxypentyl benzoate
CID 174507788
(3-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 150191735
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
14-methylpentadecyl benzoate
CID 141181298
[(3S)-3-methylsulfonyloxybutyl] benzoate
CID 86674940
(3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate
CID 102488196
4-methoxypentyl benzoate
CID 177401647
[4-(2-aminoethylamino)-3-(2-aminoethylcarbamoyl)-4-oxobutyl] benzoate
CID 59422071

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate?
The IUPAC name of [(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate (CID 23253601) is [(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate.
What is the SMILES notation for [(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate?
The canonical SMILES for [(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate is CC(C)[C@H](CCBr)CCOC(=O)c1ccccc1.
What is the InChIKey of [(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate?
The InChIKey is ZRPMFYHXZDCHTH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-12(2)13(8-10-16)9-11-18-15(17)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3/t13-/m1/s1.
What are the key properties of [(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate?
[(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate has a molecular weight of 313.23 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate is sourced from PubChem (CID 23253601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).