but-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid)

C12H18O6 — CID 88795162

IUPACbut-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.OCC#CCO
InChIInChI=1S/3C4H6O2/c2*1-3(2)4(5)6;5-3-1-2-4-6/h2*1H2,2H3,(H,5,6);5-6H,3-4H2
InChIKeyUUKLFWQHYGWQLO-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.27
Rot. Bonds2

About but-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid)

but-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid) (PubChem CID 88795162) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is but-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Namebut-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid)
PubChem CID88795162
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Namebut-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.OCC#CCO
InChIInChI=1S/3C4H6O2/c2*1-3(2)4(5)6;5-3-1-2-4-6/h2*1H2,2H3,(H,5,6);5-6H,3-4H2
InChIKeyUUKLFWQHYGWQLO-UHFFFAOYSA-N
XLogP0.27
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis(ethane-1,2-diol);ethene;2-methylprop-2-enoic acid
CID 173395438
aminomethanol;2-methylprop-2-enoic acid
CID 122684678
CID 131883821
CID 131883821
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543
acetic acid;2-methylprop-2-enoic acid
CID 21426946
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
ethene;bis(2-methylprop-2-enoic acid)
CID 158500428
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
λ2-plumbane;2-methylprop-2-enoic acid
CID 173012443
ethanol;methanol;2-methylprop-2-enoic acid;titanium
CID 174721587
CID 173413432
CID 173413432

Frequently Asked Questions

What is the IUPAC name of but-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid)?
The IUPAC name of but-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid) (CID 88795162) is but-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for but-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for but-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.OCC#CCO.
What is the InChIKey of but-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid)?
The InChIKey is UUKLFWQHYGWQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H6O2/c2*1-3(2)4(5)6;5-3-1-2-4-6/h2*1H2,2H3,(H,5,6);5-6H,3-4H2.
What are the key properties of but-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid)?
but-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid) has a molecular weight of 258.27 g/mol, XLogP of 0.27, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne-1,4-diol;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 88795162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).