butane-1,1-diol;mercury(1+);prop-2-enoate

C7H13HgO4 — CID 174882415

IUPACbutane-1,1-diol;mercury(1+);prop-2-enoate
SMILESC=CC(=O)[O-].CCCC(O)O.[Hg+]
InChIInChI=1S/C4H10O2.C3H4O2.Hg/c1-2-3-4(5)6;1-2-3(4)5;/h4-6H,2-3H2,1H3;2H,1H2,(H,4,5);/q;;+1/p-1
InChIKeyXZUGSHPXIDUXSE-UHFFFAOYSA-M
MW361.77 g/mol
LogP-0.98
Rot. Bonds3

About butane-1,1-diol;mercury(1+);prop-2-enoate

butane-1,1-diol;mercury(1+);prop-2-enoate (PubChem CID 174882415) has the molecular formula C7H13HgO4 and a molecular weight of 361.77 g/mol. Its IUPAC name is butane-1,1-diol;mercury(1+);prop-2-enoate.

Molecular Properties

Compound Namebutane-1,1-diol;mercury(1+);prop-2-enoate
PubChem CID174882415
Molecular FormulaC7H13HgO4
Molecular Weight361.77 g/mol
Exact Mass363.05
IUPAC Namebutane-1,1-diol;mercury(1+);prop-2-enoate
SMILESC=CC(=O)[O-].CCCC(O)O.[Hg+]
InChIInChI=1S/C4H10O2.C3H4O2.Hg/c1-2-3-4(5)6;1-2-3(4)5;/h4-6H,2-3H2,1H3;2H,1H2,(H,4,5);/q;;+1/p-1
InChIKeyXZUGSHPXIDUXSE-UHFFFAOYSA-M
XLogP-0.98
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.77
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butane-1,1-diol;carbonic acid
CID 88634618
bis(butane-1,1-diol);oxalic acid
CID 158734382
butane-1,1-diol;oxotin
CID 175410549
tetrakis(pentane-1,1-diol);bis(prop-2-enoic acid)
CID 175987497
bis(butane-1,1-diol);dihydrochloride
CID 173010024
butane-1,1-diol;hydrate
CID 87459661
butane;butane-1,1-diol
CID 87427051
bis(butane-1,1-diol);2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol;bis(prop-2-enoic acid)
CID 158001200
tetrakis(butane-1,1-diol);titanium;dihydrate
CID 168793685
dodecane-1,1-diol;tris(prop-2-enoic acid)
CID 157166263
butan-1-amine;prop-2-enoate
CID 21324935
europium(2+);bis(prop-2-enoate)
CID 19816716

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;mercury(1+);prop-2-enoate?
The IUPAC name of butane-1,1-diol;mercury(1+);prop-2-enoate (CID 174882415) is butane-1,1-diol;mercury(1+);prop-2-enoate.
What is the SMILES notation for butane-1,1-diol;mercury(1+);prop-2-enoate?
The canonical SMILES for butane-1,1-diol;mercury(1+);prop-2-enoate is C=CC(=O)[O-].CCCC(O)O.[Hg+].
What is the InChIKey of butane-1,1-diol;mercury(1+);prop-2-enoate?
The InChIKey is XZUGSHPXIDUXSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O2.C3H4O2.Hg/c1-2-3-4(5)6;1-2-3(4)5;/h4-6H,2-3H2,1H3;2H,1H2,(H,4,5);/q;;+1/p-1.
What are the key properties of butane-1,1-diol;mercury(1+);prop-2-enoate?
butane-1,1-diol;mercury(1+);prop-2-enoate has a molecular weight of 361.77 g/mol, XLogP of -0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;mercury(1+);prop-2-enoate is sourced from PubChem (CID 174882415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).