4-bromobutane-1,2-diol;prop-1-en-2-olate

C7H14BrO3- — CID 19876662

IUPAC4-bromobutane-1,2-diol;prop-1-en-2-olate
SMILESC=C(C)[O-].OCC(O)CCBr
InChIInChI=1S/C4H9BrO2.C3H6O/c5-2-1-4(7)3-6;1-3(2)4/h4,6-7H,1-3H2;4H,1H2,2H3/p-1
InChIKeyCXUSZSTXBCBGKX-UHFFFAOYSA-M
MW226.09 g/mol
LogP0.00
Rot. Bonds3

About 4-bromobutane-1,2-diol;prop-1-en-2-olate

4-bromobutane-1,2-diol;prop-1-en-2-olate (PubChem CID 19876662) has the molecular formula C7H14BrO3- and a molecular weight of 226.09 g/mol. Its IUPAC name is 4-bromobutane-1,2-diol;prop-1-en-2-olate.

Molecular Properties

Compound Name4-bromobutane-1,2-diol;prop-1-en-2-olate
PubChem CID19876662
Molecular FormulaC7H14BrO3-
Molecular Weight226.09 g/mol
Exact Mass225.01
IUPAC Name4-bromobutane-1,2-diol;prop-1-en-2-olate
SMILESC=C(C)[O-].OCC(O)CCBr
InChIInChI=1S/C4H9BrO2.C3H6O/c5-2-1-4(7)3-6;1-3(2)4/h4,6-7H,1-3H2;4H,1H2,2H3/p-1
InChIKeyCXUSZSTXBCBGKX-UHFFFAOYSA-M
XLogP0.00
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.09
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromobutane-1,2-diol;prop-1-en-2-olate?
The IUPAC name of 4-bromobutane-1,2-diol;prop-1-en-2-olate (CID 19876662) is 4-bromobutane-1,2-diol;prop-1-en-2-olate.
What is the SMILES notation for 4-bromobutane-1,2-diol;prop-1-en-2-olate?
The canonical SMILES for 4-bromobutane-1,2-diol;prop-1-en-2-olate is C=C(C)[O-].OCC(O)CCBr.
What is the InChIKey of 4-bromobutane-1,2-diol;prop-1-en-2-olate?
The InChIKey is CXUSZSTXBCBGKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9BrO2.C3H6O/c5-2-1-4(7)3-6;1-3(2)4/h4,6-7H,1-3H2;4H,1H2,2H3/p-1.
What are the key properties of 4-bromobutane-1,2-diol;prop-1-en-2-olate?
4-bromobutane-1,2-diol;prop-1-en-2-olate has a molecular weight of 226.09 g/mol, XLogP of 0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutane-1,2-diol;prop-1-en-2-olate is sourced from PubChem (CID 19876662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).