(4S,5S)-5-bromooctan-4-ol

C8H17BrO — CID 101139699

IUPAC(4S,5S)-5-bromooctan-4-ol
SMILESCCC[C@H](O)[C@@H](Br)CCC
InChIInChI=1S/C8H17BrO/c1-3-5-7(9)8(10)6-4-2/h7-8,10H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyOCEYTXPVBYKMDF-YUMQZZPRSA-N
MW209.13 g/mol
LogP2.71
Rot. Bonds5

About (4S,5S)-5-bromooctan-4-ol

(4S,5S)-5-bromooctan-4-ol (PubChem CID 101139699) has the molecular formula C8H17BrO and a molecular weight of 209.13 g/mol. Its IUPAC name is (4S,5S)-5-bromooctan-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-bromooctan-4-ol
PubChem CID101139699
Molecular FormulaC8H17BrO
Molecular Weight209.13 g/mol
Exact Mass208.05
IUPAC Name(4S,5S)-5-bromooctan-4-ol
SMILESCCC[C@H](O)[C@@H](Br)CCC
InChIInChI=1S/C8H17BrO/c1-3-5-7(9)8(10)6-4-2/h7-8,10H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyOCEYTXPVBYKMDF-YUMQZZPRSA-N
XLogP2.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 52.71
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

azane;3-bromohexan-2-ol
CID 174944602
octane-4,5-diol;hydrate
CID 141056272
2,3-dibromoheptan-4-ol
CID 18920995
decane-4,5,6,7-tetrol
CID 73238857
4-bromo-5-propyloctane
CID 83050425
hexane-2,3-diol
CID 159913798
(2S,3S)-2-bromo-3-hydroxyhexanoic acid
CID 131169369
(2S,3S)-2-aminohexan-3-ol
CID 55285025
4-bromo-2,3-dimethylheptane
CID 83051461
octane-1,3,4,5-tetrol
CID 18506400
5-butylnonan-4-ol
CID 173066814
pentadecane-4,5-diol
CID 103454846

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-bromooctan-4-ol?
The IUPAC name of (4S,5S)-5-bromooctan-4-ol (CID 101139699) is (4S,5S)-5-bromooctan-4-ol.
What is the SMILES notation for (4S,5S)-5-bromooctan-4-ol?
The canonical SMILES for (4S,5S)-5-bromooctan-4-ol is CCC[C@H](O)[C@@H](Br)CCC.
What is the InChIKey of (4S,5S)-5-bromooctan-4-ol?
The InChIKey is OCEYTXPVBYKMDF-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H17BrO/c1-3-5-7(9)8(10)6-4-2/h7-8,10H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (4S,5S)-5-bromooctan-4-ol?
(4S,5S)-5-bromooctan-4-ol has a molecular weight of 209.13 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-bromooctan-4-ol is sourced from PubChem (CID 101139699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).