bis(butane-1,1-diol);dihydrochloride

C8H22Cl2O4 — CID 173010024

IUPACbis(butane-1,1-diol);dihydrochloride
SMILESCCCC(O)O.CCCC(O)O.Cl.Cl
InChIInChI=1S/2C4H10O2.2ClH/c2*1-2-3-4(5)6;;/h2*4-6H,2-3H2,1H3;2*1H
InChIKeyFTKNDDKKYMACRM-UHFFFAOYSA-N
MW253.17 g/mol
LogP1.04
Rot. Bonds4

About bis(butane-1,1-diol);dihydrochloride

bis(butane-1,1-diol);dihydrochloride (PubChem CID 173010024) has the molecular formula C8H22Cl2O4 and a molecular weight of 253.17 g/mol. Its IUPAC name is bis(butane-1,1-diol);dihydrochloride.

Molecular Properties

Compound Namebis(butane-1,1-diol);dihydrochloride
PubChem CID173010024
Molecular FormulaC8H22Cl2O4
Molecular Weight253.17 g/mol
Exact Mass252.09
IUPAC Namebis(butane-1,1-diol);dihydrochloride
SMILESCCCC(O)O.CCCC(O)O.Cl.Cl
InChIInChI=1S/2C4H10O2.2ClH/c2*1-2-3-4(5)6;;/h2*4-6H,2-3H2,1H3;2*1H
InChIKeyFTKNDDKKYMACRM-UHFFFAOYSA-N
XLogP1.04
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butane-1,1-diol;hydrate
CID 87459661
butane;butane-1,1-diol
CID 87427051
tetrakis(butane-1,1-diol);titanium;dihydrate
CID 168793685
butane-1,1-diol;oxotin
CID 175410549
butane-1,1-diol;carbonic acid
CID 88634618
bis(butane-1,1-diol);oxalic acid
CID 158734382
butane-1,1-diol;butane-1,2,3,4-tetrol
CID 175408326
CID 175979534
CID 175979534
butane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
CID 174889457
butane-1,1-diol;2-(2-hydroxyethoxy)ethanol
CID 87212260
butane-1,1-diol;octan-1-ol
CID 174828362
dodecane-1,1-diol;dihydrochloride
CID 87128887

Frequently Asked Questions

What is the IUPAC name of bis(butane-1,1-diol);dihydrochloride?
The IUPAC name of bis(butane-1,1-diol);dihydrochloride (CID 173010024) is bis(butane-1,1-diol);dihydrochloride.
What is the SMILES notation for bis(butane-1,1-diol);dihydrochloride?
The canonical SMILES for bis(butane-1,1-diol);dihydrochloride is CCCC(O)O.CCCC(O)O.Cl.Cl.
What is the InChIKey of bis(butane-1,1-diol);dihydrochloride?
The InChIKey is FTKNDDKKYMACRM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H10O2.2ClH/c2*1-2-3-4(5)6;;/h2*4-6H,2-3H2,1H3;2*1H.
What are the key properties of bis(butane-1,1-diol);dihydrochloride?
bis(butane-1,1-diol);dihydrochloride has a molecular weight of 253.17 g/mol, XLogP of 1.04, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butane-1,1-diol);dihydrochloride is sourced from PubChem (CID 173010024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).