3-(bromomethyl)pentan-1-ol

C6H13BrO — CID 87203201

IUPAC3-(bromomethyl)pentan-1-ol
SMILESCCC(CBr)CCO
InChIInChI=1S/C6H13BrO/c1-2-6(5-7)3-4-8/h6,8H,2-5H2,1H3
InChIKeyZETSTNYIIJOODK-UHFFFAOYSA-N
MW181.07 g/mol
LogP1.79
Rot. Bonds4

About 3-(bromomethyl)pentan-1-ol

3-(bromomethyl)pentan-1-ol (PubChem CID 87203201) has the molecular formula C6H13BrO and a molecular weight of 181.07 g/mol. Its IUPAC name is 3-(bromomethyl)pentan-1-ol.

Molecular Properties

Compound Name3-(bromomethyl)pentan-1-ol
PubChem CID87203201
Molecular FormulaC6H13BrO
Molecular Weight181.07 g/mol
Exact Mass180.01
IUPAC Name3-(bromomethyl)pentan-1-ol
SMILESCCC(CBr)CCO
InChIInChI=1S/C6H13BrO/c1-2-6(5-7)3-4-8/h6,8H,2-5H2,1H3
InChIKeyZETSTNYIIJOODK-UHFFFAOYSA-N
XLogP1.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5,8-triethyldecane-1,10-diol
CID 87065848
(2S)-2-(bromomethyl)butan-1-ol
CID 142696213
(3R)-3-ethylhexane-1,6-diol
CID 118889856
3,6-diethylnonane-1,9-diol
CID 19787583
ethane;3-propylhexan-1-ol
CID 142096808
4-(bromomethyl)hexanoic acid
CID 88737518
(3S)-3-ethyloctane-1,8-diol
CID 118889766
(3R)-6-(diethylamino)-3-ethylhexan-1-ol
CID 118889911
3-(bromomethyl)-5-methyloctane
CID 66041043
7-(diethylamino)-3-ethylheptan-1-ol
CID 144711867
8-ethyl-4-(2-hydroxyethyl)dodecane-1,12-diol
CID 170925289
azane;3-ethylhenicosan-1-ol
CID 174815540

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)pentan-1-ol?
The IUPAC name of 3-(bromomethyl)pentan-1-ol (CID 87203201) is 3-(bromomethyl)pentan-1-ol.
What is the SMILES notation for 3-(bromomethyl)pentan-1-ol?
The canonical SMILES for 3-(bromomethyl)pentan-1-ol is CCC(CBr)CCO.
What is the InChIKey of 3-(bromomethyl)pentan-1-ol?
The InChIKey is ZETSTNYIIJOODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO/c1-2-6(5-7)3-4-8/h6,8H,2-5H2,1H3.
What are the key properties of 3-(bromomethyl)pentan-1-ol?
3-(bromomethyl)pentan-1-ol has a molecular weight of 181.07 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)pentan-1-ol is sourced from PubChem (CID 87203201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).