bis(butane-1,1-diol);oxalic acid

C10H22O8 — CID 158734382

IUPACbis(butane-1,1-diol);oxalic acid
SMILESCCCC(O)O.CCCC(O)O.O=C(O)C(=O)O
InChIInChI=1S/2C4H10O2.C2H2O4/c2*1-2-3-4(5)6;3-1(4)2(5)6/h2*4-6H,2-3H2,1H3;(H,3,4)(H,5,6)
InChIKeySXIGJMAPILHIET-UHFFFAOYSA-N
MW270.28 g/mol
LogP-0.65
Rot. Bonds4

About bis(butane-1,1-diol);oxalic acid

bis(butane-1,1-diol);oxalic acid (PubChem CID 158734382) has the molecular formula C10H22O8 and a molecular weight of 270.28 g/mol. Its IUPAC name is bis(butane-1,1-diol);oxalic acid.

Molecular Properties

Compound Namebis(butane-1,1-diol);oxalic acid
PubChem CID158734382
Molecular FormulaC10H22O8
Molecular Weight270.28 g/mol
Exact Mass270.13
IUPAC Namebis(butane-1,1-diol);oxalic acid
SMILESCCCC(O)O.CCCC(O)O.O=C(O)C(=O)O
InChIInChI=1S/2C4H10O2.C2H2O4/c2*1-2-3-4(5)6;3-1(4)2(5)6/h2*4-6H,2-3H2,1H3;(H,3,4)(H,5,6)
InChIKeySXIGJMAPILHIET-UHFFFAOYSA-N
XLogP-0.65
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butane-1,1-diol;carbonic acid
CID 88634618
butane-1,1-diol;oxotin
CID 175410549
bis(butane-1,1-diol);dihydrochloride
CID 173010024
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;2-methylprop-2-enoic acid;phosphoric acid
CID 174683889
butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid
CID 175297548
acetic acid;butane-1,1-diol;2-propan-2-yloxypropane
CID 174636882
butane-1,1-diol;bis(hexadecanoic acid)
CID 121387984
butane-1,1-diol;bis(2-methyl-3-sulfanylpropanoic acid)
CID 87142167
butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid)
CID 174211945

Frequently Asked Questions

What is the IUPAC name of bis(butane-1,1-diol);oxalic acid?
The IUPAC name of bis(butane-1,1-diol);oxalic acid (CID 158734382) is bis(butane-1,1-diol);oxalic acid.
What is the SMILES notation for bis(butane-1,1-diol);oxalic acid?
The canonical SMILES for bis(butane-1,1-diol);oxalic acid is CCCC(O)O.CCCC(O)O.O=C(O)C(=O)O.
What is the InChIKey of bis(butane-1,1-diol);oxalic acid?
The InChIKey is SXIGJMAPILHIET-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H10O2.C2H2O4/c2*1-2-3-4(5)6;3-1(4)2(5)6/h2*4-6H,2-3H2,1H3;(H,3,4)(H,5,6).
What are the key properties of bis(butane-1,1-diol);oxalic acid?
bis(butane-1,1-diol);oxalic acid has a molecular weight of 270.28 g/mol, XLogP of -0.65, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butane-1,1-diol);oxalic acid is sourced from PubChem (CID 158734382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).