methanol;2-methylprop-2-enoic acid;propan-2-one

C8H16O4 — CID 174711674

IUPACmethanol;2-methylprop-2-enoic acid;propan-2-one
SMILESC=C(C)C(=O)O.CC(C)=O.CO
InChIInChI=1S/C4H6O2.C3H6O.CH4O/c1-3(2)4(5)6;1-3(2)4;1-2/h1H2,2H3,(H,5,6);1-2H3;2H,1H3
InChIKeyWLKPZGABVRBDNF-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.85
Rot. Bonds1

About methanol;2-methylprop-2-enoic acid;propan-2-one

methanol;2-methylprop-2-enoic acid;propan-2-one (PubChem CID 174711674) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is methanol;2-methylprop-2-enoic acid;propan-2-one.

Molecular Properties

Compound Namemethanol;2-methylprop-2-enoic acid;propan-2-one
PubChem CID174711674
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Namemethanol;2-methylprop-2-enoic acid;propan-2-one
SMILESC=C(C)C(=O)O.CC(C)=O.CO
InChIInChI=1S/C4H6O2.C3H6O.CH4O/c1-3(2)4(5)6;1-3(2)4;1-2/h1H2,2H3,(H,5,6);1-2H3;2H,1H3
InChIKeyWLKPZGABVRBDNF-UHFFFAOYSA-N
XLogP0.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene;methanol;bis(2-methylprop-2-enoic acid)
CID 175511919
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
strontium;hydride;2-methylprop-2-enoic acid
CID 173027566
dilithium;hydride;2-methylprop-2-enoic acid
CID 174560536
acetic acid;cadmium;2-methylprop-2-enoic acid
CID 88716408

Frequently Asked Questions

What is the IUPAC name of methanol;2-methylprop-2-enoic acid;propan-2-one?
The IUPAC name of methanol;2-methylprop-2-enoic acid;propan-2-one (CID 174711674) is methanol;2-methylprop-2-enoic acid;propan-2-one.
What is the SMILES notation for methanol;2-methylprop-2-enoic acid;propan-2-one?
The canonical SMILES for methanol;2-methylprop-2-enoic acid;propan-2-one is C=C(C)C(=O)O.CC(C)=O.CO.
What is the InChIKey of methanol;2-methylprop-2-enoic acid;propan-2-one?
The InChIKey is WLKPZGABVRBDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C3H6O.CH4O/c1-3(2)4(5)6;1-3(2)4;1-2/h1H2,2H3,(H,5,6);1-2H3;2H,1H3.
What are the key properties of methanol;2-methylprop-2-enoic acid;propan-2-one?
methanol;2-methylprop-2-enoic acid;propan-2-one has a molecular weight of 176.21 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;2-methylprop-2-enoic acid;propan-2-one is sourced from PubChem (CID 174711674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).