butane-1,2,4-triol;2-methylpropane-1,2,3-triol

C8H20O6 — CID 157412120

IUPACbutane-1,2,4-triol;2-methylpropane-1,2,3-triol
SMILESCC(O)(CO)CO.OCCC(O)CO
InChIInChI=1S/2C4H10O3/c1-4(7,2-5)3-6;5-2-1-4(7)3-6/h5-7H,2-3H2,1H3;4-7H,1-3H2
InChIKeyBOKGOUQFOPBAEC-UHFFFAOYSA-N
MW212.24 g/mol
LogP-2.56
Rot. Bonds5

About butane-1,2,4-triol;2-methylpropane-1,2,3-triol

butane-1,2,4-triol;2-methylpropane-1,2,3-triol (PubChem CID 157412120) has the molecular formula C8H20O6 and a molecular weight of 212.24 g/mol. Its IUPAC name is butane-1,2,4-triol;2-methylpropane-1,2,3-triol.

Molecular Properties

Compound Namebutane-1,2,4-triol;2-methylpropane-1,2,3-triol
PubChem CID157412120
Molecular FormulaC8H20O6
Molecular Weight212.24 g/mol
Exact Mass212.13
IUPAC Namebutane-1,2,4-triol;2-methylpropane-1,2,3-triol
SMILESCC(O)(CO)CO.OCCC(O)CO
InChIInChI=1S/2C4H10O3/c1-4(7,2-5)3-6;5-2-1-4(7)3-6/h5-7H,2-3H2,1H3;4-7H,1-3H2
InChIKeyBOKGOUQFOPBAEC-UHFFFAOYSA-N
XLogP-2.56
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500212.24
LogP ≤ 5-2.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butane-1,2,4-triol;2-methylpropane-1,2,3-triol?
The IUPAC name of butane-1,2,4-triol;2-methylpropane-1,2,3-triol (CID 157412120) is butane-1,2,4-triol;2-methylpropane-1,2,3-triol.
What is the SMILES notation for butane-1,2,4-triol;2-methylpropane-1,2,3-triol?
The canonical SMILES for butane-1,2,4-triol;2-methylpropane-1,2,3-triol is CC(O)(CO)CO.OCCC(O)CO.
What is the InChIKey of butane-1,2,4-triol;2-methylpropane-1,2,3-triol?
The InChIKey is BOKGOUQFOPBAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H10O3/c1-4(7,2-5)3-6;5-2-1-4(7)3-6/h5-7H,2-3H2,1H3;4-7H,1-3H2.
What are the key properties of butane-1,2,4-triol;2-methylpropane-1,2,3-triol?
butane-1,2,4-triol;2-methylpropane-1,2,3-triol has a molecular weight of 212.24 g/mol, XLogP of -2.56, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2,4-triol;2-methylpropane-1,2,3-triol is sourced from PubChem (CID 157412120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).