methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride

C9H17Cl3O4 — CID 172746567

IUPACmethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.Cl.Cl.Cl
InChIInChI=1S/C5H8O2.C4H6O2.3ClH/c1-4(2)5(6)7-3;1-3(2)4(5)6;;;/h1H2,2-3H3;1H2,2H3,(H,5,6);3*1H
InChIKeyXKIIIPMVYICDOM-UHFFFAOYSA-N
MW295.59 g/mol
LogP2.65
Rot. Bonds2

About methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride

methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride (PubChem CID 172746567) has the molecular formula C9H17Cl3O4 and a molecular weight of 295.59 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
PubChem CID172746567
Molecular FormulaC9H17Cl3O4
Molecular Weight295.59 g/mol
Exact Mass294.02
IUPAC Namemethyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.Cl.Cl.Cl
InChIInChI=1S/C5H8O2.C4H6O2.3ClH/c1-4(2)5(6)7-3;1-3(2)4(5)6;;;/h1H2,2-3H3;1H2,2H3,(H,5,6);3*1H
InChIKeyXKIIIPMVYICDOM-UHFFFAOYSA-N
XLogP2.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.59
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
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CID 18939878
methyl 2-methylprop-2-enoate;polane
CID 173074189
methyl 2-methylprop-2-enoate;phosphane
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CID 159558073
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CID 88821199
benzene;methane;bis(methyl 2-methylprop-2-enoate)
CID 174531928
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
azane;ethane;bis(methyl 2-methylprop-2-enoate)
CID 173203662
deuterium monohydride;methyl 2-methylprop-2-enoate
CID 161063033
methanol;methyl 2-methylprop-2-enoate;2-methylprop-2-enal;2-methylprop-1-ene;bis(2-methylprop-2-enoic acid);molecular oxygen
CID 160751832

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride?
The IUPAC name of methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride (CID 172746567) is methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride.
What is the SMILES notation for methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride?
The canonical SMILES for methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride is C=C(C)C(=O)O.C=C(C)C(=O)OC.Cl.Cl.Cl.
What is the InChIKey of methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride?
The InChIKey is XKIIIPMVYICDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H6O2.3ClH/c1-4(2)5(6)7-3;1-3(2)4(5)6;;;/h1H2,2-3H3;1H2,2H3,(H,5,6);3*1H.
What are the key properties of methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride?
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride has a molecular weight of 295.59 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride is sourced from PubChem (CID 172746567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).