2-(bromomethyl)octan-1-ol

C9H19BrO — CID 13412266

IUPAC2-(bromomethyl)octan-1-ol
SMILESCCCCCCC(CO)CBr
InChIInChI=1S/C9H19BrO/c1-2-3-4-5-6-9(7-10)8-11/h9,11H,2-8H2,1H3
InChIKeyGELJTWSCNWTENE-UHFFFAOYSA-N
MW223.15 g/mol
LogP2.96
Rot. Bonds7

About 2-(bromomethyl)octan-1-ol

2-(bromomethyl)octan-1-ol (PubChem CID 13412266) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 2-(bromomethyl)octan-1-ol.

Molecular Properties

Compound Name2-(bromomethyl)octan-1-ol
PubChem CID13412266
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name2-(bromomethyl)octan-1-ol
SMILESCCCCCCC(CO)CBr
InChIInChI=1S/C9H19BrO/c1-2-3-4-5-6-9(7-10)8-11/h9,11H,2-8H2,1H3
InChIKeyGELJTWSCNWTENE-UHFFFAOYSA-N
XLogP2.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-pentyldodecan-1-ol
CID 23125768
2-hexyloctan-1-ol;2-pentylheptan-1-ol
CID 175595463
2-pentyltridecan-1-ol
CID 19896300
2-pentadecylpropane-1,3-diol
CID 91351654
2-nonylundecan-1-ol
CID 14397092
(5S)-5-(bromomethyl)undecane
CID 86333132
2-butyloctan-1-ol;2-undecylpentadecan-1-ol
CID 160770857
ethanol;2-heptylnonan-1-ol
CID 122482877
(2S)-2-propyldecan-1-ol
CID 10176571
2-propyldodecan-1-ol
CID 14438908

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)octan-1-ol?
The IUPAC name of 2-(bromomethyl)octan-1-ol (CID 13412266) is 2-(bromomethyl)octan-1-ol.
What is the SMILES notation for 2-(bromomethyl)octan-1-ol?
The canonical SMILES for 2-(bromomethyl)octan-1-ol is CCCCCCC(CO)CBr.
What is the InChIKey of 2-(bromomethyl)octan-1-ol?
The InChIKey is GELJTWSCNWTENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-2-3-4-5-6-9(7-10)8-11/h9,11H,2-8H2,1H3.
What are the key properties of 2-(bromomethyl)octan-1-ol?
2-(bromomethyl)octan-1-ol has a molecular weight of 223.15 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)octan-1-ol is sourced from PubChem (CID 13412266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).