(5-bromo-3-hydroxy-3-methylpentyl) benzoate

C13H17BrO3 — CID 67520597

IUPAC(5-bromo-3-hydroxy-3-methylpentyl) benzoate
SMILESCC(O)(CCBr)CCOC(=O)c1ccccc1
InChIInChI=1S/C13H17BrO3/c1-13(16,7-9-14)8-10-17-12(15)11-5-3-2-4-6-11/h2-6,16H,7-10H2,1H3
InChIKeyRWFZJVYCUVSZEQ-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.77
Rot. Bonds6

About (5-bromo-3-hydroxy-3-methylpentyl) benzoate

(5-bromo-3-hydroxy-3-methylpentyl) benzoate (PubChem CID 67520597) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is (5-bromo-3-hydroxy-3-methylpentyl) benzoate.

Molecular Properties

Compound Name(5-bromo-3-hydroxy-3-methylpentyl) benzoate
PubChem CID67520597
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name(5-bromo-3-hydroxy-3-methylpentyl) benzoate
SMILESCC(O)(CCBr)CCOC(=O)c1ccccc1
InChIInChI=1S/C13H17BrO3/c1-13(16,7-9-14)8-10-17-12(15)11-5-3-2-4-6-11/h2-6,16H,7-10H2,1H3
InChIKeyRWFZJVYCUVSZEQ-UHFFFAOYSA-N
XLogP2.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dihydroxy-3-methylpentyl) benzoate
CID 67520822
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
3,3,4,4-tetrafluoropentyl benzoate
CID 58568301
4,4-dimethylpentyl benzoate
CID 138733970
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
2-benzoyloxyethyl benzoate;ethene
CID 67969171
3-aminopropyl benzoate;ethane
CID 144783067
2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate
CID 102460321
[(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate
CID 156506648
azane;2-methoxyethyl benzoate
CID 174560204
[(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate
CID 23253601
3-oxobutyl benzoate
CID 10899468

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-hydroxy-3-methylpentyl) benzoate?
The IUPAC name of (5-bromo-3-hydroxy-3-methylpentyl) benzoate (CID 67520597) is (5-bromo-3-hydroxy-3-methylpentyl) benzoate.
What is the SMILES notation for (5-bromo-3-hydroxy-3-methylpentyl) benzoate?
The canonical SMILES for (5-bromo-3-hydroxy-3-methylpentyl) benzoate is CC(O)(CCBr)CCOC(=O)c1ccccc1.
What is the InChIKey of (5-bromo-3-hydroxy-3-methylpentyl) benzoate?
The InChIKey is RWFZJVYCUVSZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-13(16,7-9-14)8-10-17-12(15)11-5-3-2-4-6-11/h2-6,16H,7-10H2,1H3.
What are the key properties of (5-bromo-3-hydroxy-3-methylpentyl) benzoate?
(5-bromo-3-hydroxy-3-methylpentyl) benzoate has a molecular weight of 301.18 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-hydroxy-3-methylpentyl) benzoate is sourced from PubChem (CID 67520597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).