butan-2-one;2-methylprop-2-enoic acid

C8H14O3 — CID 18674562

IUPACbutan-2-one;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCC(C)=O
InChIInChI=1S/C4H6O2.C4H8O/c1-3(2)4(5)6;1-3-4(2)5/h1H2,2H3,(H,5,6);3H2,1-2H3
InChIKeyDIEKHIOKJDOVQV-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.63
Rot. Bonds2

About butan-2-one;2-methylprop-2-enoic acid

butan-2-one;2-methylprop-2-enoic acid (PubChem CID 18674562) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is butan-2-one;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namebutan-2-one;2-methylprop-2-enoic acid
PubChem CID18674562
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namebutan-2-one;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCC(C)=O
InChIInChI=1S/C4H6O2.C4H8O/c1-3(2)4(5)6;1-3-4(2)5/h1H2,2H3,(H,5,6);3H2,1-2H3
InChIKeyDIEKHIOKJDOVQV-UHFFFAOYSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 173413432
CID 173413432
2-methylprop-2-enoic acid;pentan-2-one
CID 159816457
CID 131883821
CID 131883821
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
acetic acid;2-methylprop-2-enoic acid
CID 21426946
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
ethene;bis(2-methylprop-2-enoic acid)
CID 158500428
λ2-plumbane;2-methylprop-2-enoic acid
CID 173012443
ethanol;methanol;2-methylprop-2-enoic acid;titanium
CID 174721587
2-methylprop-2-enoic acid;octacosane
CID 158715869

Frequently Asked Questions

What is the IUPAC name of butan-2-one;2-methylprop-2-enoic acid?
The IUPAC name of butan-2-one;2-methylprop-2-enoic acid (CID 18674562) is butan-2-one;2-methylprop-2-enoic acid.
What is the SMILES notation for butan-2-one;2-methylprop-2-enoic acid?
The canonical SMILES for butan-2-one;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCC(C)=O.
What is the InChIKey of butan-2-one;2-methylprop-2-enoic acid?
The InChIKey is DIEKHIOKJDOVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C4H8O/c1-3(2)4(5)6;1-3-4(2)5/h1H2,2H3,(H,5,6);3H2,1-2H3.
What are the key properties of butan-2-one;2-methylprop-2-enoic acid?
butan-2-one;2-methylprop-2-enoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;2-methylprop-2-enoic acid is sourced from PubChem (CID 18674562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).