2-acetyl-4-methylpent-2-enoic acid

C8H12O3 — CID 71401454

IUPAC2-acetyl-4-methylpent-2-enoic acid
SMILESCC(=O)C(=CC(C)C)C(=O)O
InChIInChI=1S/C8H12O3/c1-5(2)4-7(6(3)9)8(10)11/h4-5H,1-3H3,(H,10,11)
InChIKeyURVBIFCDYXUULB-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.24
Rot. Bonds3

About 2-acetyl-4-methylpent-2-enoic acid

2-acetyl-4-methylpent-2-enoic acid (PubChem CID 71401454) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-acetyl-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name2-acetyl-4-methylpent-2-enoic acid
PubChem CID71401454
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-acetyl-4-methylpent-2-enoic acid
SMILESCC(=O)C(=CC(C)C)C(=O)O
InChIInChI=1S/C8H12O3/c1-5(2)4-7(6(3)9)8(10)11/h4-5H,1-3H3,(H,10,11)
InChIKeyURVBIFCDYXUULB-UHFFFAOYSA-N
XLogP1.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-acetyl-4-methylpent-2-enoate
CID 23247156
2-(2-bromoacetyl)-4-methylpent-2-enoic acid
CID 57153782
sodium;(E)-2-acetylbut-2-enedioic acid;hydride
CID 175067116
(E)-2-acetyl-4-methyltridec-2-enoic acid
CID 134540683
(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid
CID 118877849
(Z)-3-iodo-5-methylhex-3-en-2-one
CID 100963485
(Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid
CID 158921727
5-hydroxy-2,4-dimethylhex-2-enoic acid
CID 54037890
manganese(2+);2-oxopropanoic acid
CID 162367990
ethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate
CID 132537553
2-(2-phosphonopropylidene)propanedioic acid
CID 175011803
(E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid
CID 161004203

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-methylpent-2-enoic acid?
The IUPAC name of 2-acetyl-4-methylpent-2-enoic acid (CID 71401454) is 2-acetyl-4-methylpent-2-enoic acid.
What is the SMILES notation for 2-acetyl-4-methylpent-2-enoic acid?
The canonical SMILES for 2-acetyl-4-methylpent-2-enoic acid is CC(=O)C(=CC(C)C)C(=O)O.
What is the InChIKey of 2-acetyl-4-methylpent-2-enoic acid?
The InChIKey is URVBIFCDYXUULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5(2)4-7(6(3)9)8(10)11/h4-5H,1-3H3,(H,10,11).
What are the key properties of 2-acetyl-4-methylpent-2-enoic acid?
2-acetyl-4-methylpent-2-enoic acid has a molecular weight of 156.18 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-methylpent-2-enoic acid is sourced from PubChem (CID 71401454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).