2-bromo-2,5-dimethylheptan-4-ol

C9H19BrO — CID 18920894

IUPAC2-bromo-2,5-dimethylheptan-4-ol
SMILESCCC(C)C(O)CC(C)(C)Br
InChIInChI=1S/C9H19BrO/c1-5-7(2)8(11)6-9(3,4)10/h7-8,11H,5-6H2,1-4H3
InChIKeySVZDFGCAEYLIDQ-UHFFFAOYSA-N
MW223.15 g/mol
LogP2.96
Rot. Bonds4

About 2-bromo-2,5-dimethylheptan-4-ol

2-bromo-2,5-dimethylheptan-4-ol (PubChem CID 18920894) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 2-bromo-2,5-dimethylheptan-4-ol.

Molecular Properties

Compound Name2-bromo-2,5-dimethylheptan-4-ol
PubChem CID18920894
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name2-bromo-2,5-dimethylheptan-4-ol
SMILESCCC(C)C(O)CC(C)(C)Br
InChIInChI=1S/C9H19BrO/c1-5-7(2)8(11)6-9(3,4)10/h7-8,11H,5-6H2,1-4H3
InChIKeySVZDFGCAEYLIDQ-UHFFFAOYSA-N
XLogP2.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-3-methylnonane-4,6-diol
CID 87743551
3,5,7,7-tetramethyloctan-4-ol
CID 156689232
4,4,5,6-tetramethyloctan-2-ol
CID 156689477
3-methyl-6-methylideneoctan-4-ol
CID 66045779
(3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate
CID 146262073
3-methyl-1-methylsulfanylpentan-2-ol
CID 79444760
3,8-dimethyldecane-3,7-diol
CID 87743565
(2S,3R)-3-methylpentan-2-ol
CID 6993006
5-methylheptane-3,4-diol
CID 21486220
3-methylpentan-2-ol;3-methylpentan-3-ol
CID 158561904
3,6-dimethylnonan-4-ol
CID 56626033
4-hydroxy-5-methylheptan-2-one
CID 57287974

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2,5-dimethylheptan-4-ol?
The IUPAC name of 2-bromo-2,5-dimethylheptan-4-ol (CID 18920894) is 2-bromo-2,5-dimethylheptan-4-ol.
What is the SMILES notation for 2-bromo-2,5-dimethylheptan-4-ol?
The canonical SMILES for 2-bromo-2,5-dimethylheptan-4-ol is CCC(C)C(O)CC(C)(C)Br.
What is the InChIKey of 2-bromo-2,5-dimethylheptan-4-ol?
The InChIKey is SVZDFGCAEYLIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-5-7(2)8(11)6-9(3,4)10/h7-8,11H,5-6H2,1-4H3.
What are the key properties of 2-bromo-2,5-dimethylheptan-4-ol?
2-bromo-2,5-dimethylheptan-4-ol has a molecular weight of 223.15 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2,5-dimethylheptan-4-ol is sourced from PubChem (CID 18920894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).