3-(bromomethyl)-5-methylheptan-4-ol

C9H19BrO — CID 173307916

IUPAC3-(bromomethyl)-5-methylheptan-4-ol
SMILESCCC(C)C(O)C(CC)CBr
InChIInChI=1S/C9H19BrO/c1-4-7(3)9(11)8(5-2)6-10/h7-9,11H,4-6H2,1-3H3
InChIKeyOXINBIFRXGXHLC-UHFFFAOYSA-N
MW223.15 g/mol
LogP2.81
Rot. Bonds5

About 3-(bromomethyl)-5-methylheptan-4-ol

3-(bromomethyl)-5-methylheptan-4-ol (PubChem CID 173307916) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 3-(bromomethyl)-5-methylheptan-4-ol.

Molecular Properties

Compound Name3-(bromomethyl)-5-methylheptan-4-ol
PubChem CID173307916
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name3-(bromomethyl)-5-methylheptan-4-ol
SMILESCCC(C)C(O)C(CC)CBr
InChIInChI=1S/C9H19BrO/c1-4-7(3)9(11)8(5-2)6-10/h7-9,11H,4-6H2,1-3H3
InChIKeyOXINBIFRXGXHLC-UHFFFAOYSA-N
XLogP2.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-methylheptan-4-ol?
The IUPAC name of 3-(bromomethyl)-5-methylheptan-4-ol (CID 173307916) is 3-(bromomethyl)-5-methylheptan-4-ol.
What is the SMILES notation for 3-(bromomethyl)-5-methylheptan-4-ol?
The canonical SMILES for 3-(bromomethyl)-5-methylheptan-4-ol is CCC(C)C(O)C(CC)CBr.
What is the InChIKey of 3-(bromomethyl)-5-methylheptan-4-ol?
The InChIKey is OXINBIFRXGXHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-4-7(3)9(11)8(5-2)6-10/h7-9,11H,4-6H2,1-3H3.
What are the key properties of 3-(bromomethyl)-5-methylheptan-4-ol?
3-(bromomethyl)-5-methylheptan-4-ol has a molecular weight of 223.15 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-methylheptan-4-ol is sourced from PubChem (CID 173307916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).