acetic acid;2-(bromomethyl)-3-methylbutan-1-ol

C8H17BrO3 — CID 71401552

IUPACacetic acid;2-(bromomethyl)-3-methylbutan-1-ol
SMILESCC(=O)O.CC(C)C(CO)CBr
InChIInChI=1S/C6H13BrO.C2H4O2/c1-5(2)6(3-7)4-8;1-2(3)4/h5-6,8H,3-4H2,1-2H3;1H3,(H,3,4)
InChIKeyGVTHCWAEDZOFES-UHFFFAOYSA-N
MW241.12 g/mol
LogP1.74
Rot. Bonds3

About acetic acid;2-(bromomethyl)-3-methylbutan-1-ol

acetic acid;2-(bromomethyl)-3-methylbutan-1-ol (PubChem CID 71401552) has the molecular formula C8H17BrO3 and a molecular weight of 241.12 g/mol. Its IUPAC name is acetic acid;2-(bromomethyl)-3-methylbutan-1-ol.

Molecular Properties

Compound Nameacetic acid;2-(bromomethyl)-3-methylbutan-1-ol
PubChem CID71401552
Molecular FormulaC8H17BrO3
Molecular Weight241.12 g/mol
Exact Mass240.04
IUPAC Nameacetic acid;2-(bromomethyl)-3-methylbutan-1-ol
SMILESCC(=O)O.CC(C)C(CO)CBr
InChIInChI=1S/C6H13BrO.C2H4O2/c1-5(2)6(3-7)4-8;1-2(3)4/h5-6,8H,3-4H2,1-2H3;1H3,(H,3,4)
InChIKeyGVTHCWAEDZOFES-UHFFFAOYSA-N
XLogP1.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(hydroxymethyl)-6-methylheptan-2-one
CID 101348452
acetic acid;2-(2-bromoethyl)propane-1,3-diol
CID 53446872
N'-[2-(hydroxymethyl)-3-methylbutyl]acetohydrazide
CID 163870208
acetic acid;ethane
CID 173226324
acetic acid;ethane
CID 173070051
acetic acid;ethane
CID 173144363
acetic acid;methanol;methoxymethane;propane-1,2-diol
CID 174829154
3-(hydroxymethyl)-4-methylpentanal
CID 139716772
acetic acid;alumane;3-methyl-2-propan-2-ylbutanoic acid
CID 175060887
acetic acid;propane-1,2,3-triol;propan-2-one
CID 158983887
4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid
CID 87558406
acetic acid;2-amino-2-propan-2-ylpropane-1,3-diol
CID 86741967

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(bromomethyl)-3-methylbutan-1-ol?
The IUPAC name of acetic acid;2-(bromomethyl)-3-methylbutan-1-ol (CID 71401552) is acetic acid;2-(bromomethyl)-3-methylbutan-1-ol.
What is the SMILES notation for acetic acid;2-(bromomethyl)-3-methylbutan-1-ol?
The canonical SMILES for acetic acid;2-(bromomethyl)-3-methylbutan-1-ol is CC(=O)O.CC(C)C(CO)CBr.
What is the InChIKey of acetic acid;2-(bromomethyl)-3-methylbutan-1-ol?
The InChIKey is GVTHCWAEDZOFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO.C2H4O2/c1-5(2)6(3-7)4-8;1-2(3)4/h5-6,8H,3-4H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-(bromomethyl)-3-methylbutan-1-ol?
acetic acid;2-(bromomethyl)-3-methylbutan-1-ol has a molecular weight of 241.12 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(bromomethyl)-3-methylbutan-1-ol is sourced from PubChem (CID 71401552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).