4-bromobutane-1,1,1-triol

C4H9BrO3 — CID 18325169

IUPAC4-bromobutane-1,1,1-triol
SMILESOC(O)(O)CCCBr
InChIInChI=1S/C4H9BrO3/c5-3-1-2-4(6,7)8/h6-8H,1-3H2
InChIKeyYIJCVNWTEWYYRV-UHFFFAOYSA-N
MW185.02 g/mol
LogP-0.21
Rot. Bonds3

About 4-bromobutane-1,1,1-triol

4-bromobutane-1,1,1-triol (PubChem CID 18325169) has the molecular formula C4H9BrO3 and a molecular weight of 185.02 g/mol. Its IUPAC name is 4-bromobutane-1,1,1-triol.

Molecular Properties

Compound Name4-bromobutane-1,1,1-triol
PubChem CID18325169
Molecular FormulaC4H9BrO3
Molecular Weight185.02 g/mol
Exact Mass183.97
IUPAC Name4-bromobutane-1,1,1-triol
SMILESOC(O)(O)CCCBr
InChIInChI=1S/C4H9BrO3/c5-3-1-2-4(6,7)8/h6-8H,1-3H2
InChIKeyYIJCVNWTEWYYRV-UHFFFAOYSA-N
XLogP-0.21
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.02
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromobutane-1,1,1-triol?
The IUPAC name of 4-bromobutane-1,1,1-triol (CID 18325169) is 4-bromobutane-1,1,1-triol.
What is the SMILES notation for 4-bromobutane-1,1,1-triol?
The canonical SMILES for 4-bromobutane-1,1,1-triol is OC(O)(O)CCCBr.
What is the InChIKey of 4-bromobutane-1,1,1-triol?
The InChIKey is YIJCVNWTEWYYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9BrO3/c5-3-1-2-4(6,7)8/h6-8H,1-3H2.
What are the key properties of 4-bromobutane-1,1,1-triol?
4-bromobutane-1,1,1-triol has a molecular weight of 185.02 g/mol, XLogP of -0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutane-1,1,1-triol is sourced from PubChem (CID 18325169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).