ethane;2-methylprop-2-enoic acid;prop-2-enoic acid

C11H22O4 — CID 173217491

IUPACethane;2-methylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)O.CC.CC
InChIInChI=1S/C4H6O2.C3H4O2.2C2H6/c1-3(2)4(5)6;1-2-3(4)5;2*1-2/h1H2,2H3,(H,5,6);2H,1H2,(H,4,5);2*1-2H3
InChIKeyMTAUOKGOTUNOGD-UHFFFAOYSA-N
MW218.29 g/mol
LogP2.96
Rot. Bonds2

About ethane;2-methylprop-2-enoic acid;prop-2-enoic acid

ethane;2-methylprop-2-enoic acid;prop-2-enoic acid (PubChem CID 173217491) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is ethane;2-methylprop-2-enoic acid;prop-2-enoic acid.

Molecular Properties

Compound Nameethane;2-methylprop-2-enoic acid;prop-2-enoic acid
PubChem CID173217491
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Nameethane;2-methylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)O.CC.CC
InChIInChI=1S/C4H6O2.C3H4O2.2C2H6/c1-3(2)4(5)6;1-2-3(4)5;2*1-2/h1H2,2H3,(H,5,6);2H,1H2,(H,4,5);2*1-2H3
InChIKeyMTAUOKGOTUNOGD-UHFFFAOYSA-N
XLogP2.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enoic acid;propan-2-one;prop-2-enoic acid
CID 174363133
2-methylprop-2-enoic acid;prop-2-enoic acid;silylsilane
CID 173358641
2-methylprop-1-ene;2-methylprop-2-enoic acid;prop-1-ene;prop-2-enoic acid
CID 162195098
bis(ethane-1,2-diol);2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173402530
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
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CID 162080940
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methylprop-2-enoic acid;tris(prop-2-enoic acid)
CID 159680832
dodecane-1,12-diol;2-methylprop-2-enoic acid;bis(prop-2-enoic acid)
CID 158703617
cyclohexane-1,4-diol;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 66888079
2-methylprop-2-enoic acid;oxolane;prop-2-enoic acid
CID 174765174
ethenamine;2-methylprop-2-enoic acid
CID 18702482

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylprop-2-enoic acid;prop-2-enoic acid?
The IUPAC name of ethane;2-methylprop-2-enoic acid;prop-2-enoic acid (CID 173217491) is ethane;2-methylprop-2-enoic acid;prop-2-enoic acid.
What is the SMILES notation for ethane;2-methylprop-2-enoic acid;prop-2-enoic acid?
The canonical SMILES for ethane;2-methylprop-2-enoic acid;prop-2-enoic acid is C=C(C)C(=O)O.C=CC(=O)O.CC.CC.
What is the InChIKey of ethane;2-methylprop-2-enoic acid;prop-2-enoic acid?
The InChIKey is MTAUOKGOTUNOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C3H4O2.2C2H6/c1-3(2)4(5)6;1-2-3(4)5;2*1-2/h1H2,2H3,(H,5,6);2H,1H2,(H,4,5);2*1-2H3.
What are the key properties of ethane;2-methylprop-2-enoic acid;prop-2-enoic acid?
ethane;2-methylprop-2-enoic acid;prop-2-enoic acid has a molecular weight of 218.29 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylprop-2-enoic acid;prop-2-enoic acid is sourced from PubChem (CID 173217491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).