2,2-bis(dibromomethyl)propane-1,3-diol

C5H8Br4O2 — CID 139758036

IUPAC2,2-bis(dibromomethyl)propane-1,3-diol
SMILESOCC(CO)(C(Br)Br)C(Br)Br
InChIInChI=1S/C5H8Br4O2/c6-3(7)5(1-10,2-11)4(8)9/h3-4,10-11H,1-2H2
InChIKeyYWEXRIKQHQDUDW-UHFFFAOYSA-N
MW419.73 g/mol
LogP2.19
Rot. Bonds4

About 2,2-bis(dibromomethyl)propane-1,3-diol

2,2-bis(dibromomethyl)propane-1,3-diol (PubChem CID 139758036) has the molecular formula C5H8Br4O2 and a molecular weight of 419.73 g/mol. Its IUPAC name is 2,2-bis(dibromomethyl)propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis(dibromomethyl)propane-1,3-diol
PubChem CID139758036
Molecular FormulaC5H8Br4O2
Molecular Weight419.73 g/mol
Exact Mass415.73
IUPAC Name2,2-bis(dibromomethyl)propane-1,3-diol
SMILESOCC(CO)(C(Br)Br)C(Br)Br
InChIInChI=1S/C5H8Br4O2/c6-3(7)5(1-10,2-11)4(8)9/h3-4,10-11H,1-2H2
InChIKeyYWEXRIKQHQDUDW-UHFFFAOYSA-N
XLogP2.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.73
LogP ≤ 52.19
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

1-bromo-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 14646171
(2R)-2-bromopropan-1-ol
CID 12579096
2-bromo-1,1,3,3-tetradeuteriopropane-1,3-diol
CID 71314276
1-bromo-2,2-bis(bromomethyl)propane-1,3-diol
CID 87324034
2-deuterio-2-(hydroxymethyl)propane-1,3-diol
CID 175908369
2-bromo-2-(hydroxymethyl)propane-1,3-diol
CID 163716432
3,3-bis(hydroxymethyl)butane-1,2,4-triol
CID 87545597
2-bromo-3-chlorobutane-1,4-diol
CID 23322658
(2S,3R)-2-(deuteriomethyl)butane-1,2,3,4-tetrol
CID 87921477
5-amino-2,2-di(propan-2-yl)pentan-1-ol
CID 123642995
ethane-1,1,1,2-tetrol
CID 22259953
2,2-bis(hydroxymethyl)(113C)propane-1,3-diol
CID 162343547

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(dibromomethyl)propane-1,3-diol?
The IUPAC name of 2,2-bis(dibromomethyl)propane-1,3-diol (CID 139758036) is 2,2-bis(dibromomethyl)propane-1,3-diol.
What is the SMILES notation for 2,2-bis(dibromomethyl)propane-1,3-diol?
The canonical SMILES for 2,2-bis(dibromomethyl)propane-1,3-diol is OCC(CO)(C(Br)Br)C(Br)Br.
What is the InChIKey of 2,2-bis(dibromomethyl)propane-1,3-diol?
The InChIKey is YWEXRIKQHQDUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8Br4O2/c6-3(7)5(1-10,2-11)4(8)9/h3-4,10-11H,1-2H2.
What are the key properties of 2,2-bis(dibromomethyl)propane-1,3-diol?
2,2-bis(dibromomethyl)propane-1,3-diol has a molecular weight of 419.73 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(dibromomethyl)propane-1,3-diol is sourced from PubChem (CID 139758036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).