acetyl 2-methyl-4-oxopent-2-enoate

C8H10O4 — CID 175251426

IUPACacetyl 2-methyl-4-oxopent-2-enoate
SMILESCC(=O)C=C(C)C(=O)OC(C)=O
InChIInChI=1S/C8H10O4/c1-5(4-6(2)9)8(11)12-7(3)10/h4H,1-3H3
InChIKeyZAGBQLBJKODAKC-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.61
Rot. Bonds2

About acetyl 2-methyl-4-oxopent-2-enoate

acetyl 2-methyl-4-oxopent-2-enoate (PubChem CID 175251426) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is acetyl 2-methyl-4-oxopent-2-enoate.

Molecular Properties

Compound Nameacetyl 2-methyl-4-oxopent-2-enoate
PubChem CID175251426
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Nameacetyl 2-methyl-4-oxopent-2-enoate
SMILESCC(=O)C=C(C)C(=O)OC(C)=O
InChIInChI=1S/C8H10O4/c1-5(4-6(2)9)8(11)12-7(3)10/h4H,1-3H3
InChIKeyZAGBQLBJKODAKC-UHFFFAOYSA-N
XLogP0.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;methyl 2-methyl-4-oxopent-2-enoate
CID 174282398
alumane;diacetyl oxalate
CID 173325871
acetyl 2-oxopropanoate;nickel
CID 160677893
acetyl 2-oxopropanoate;platinum(2+)
CID 159497532
acetyl 2-oxopropanoate;chromium
CID 160975167
acetyl 2-hydroxyiminopropanoate
CID 174342286
(Z)-4-[(Z)-4-[(Z)-3-carboxy-2-methylprop-2-enoyl]oxy-3-methyl-4-oxobut-2-enoyl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 87894319
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523
CID 160689228
CID 160689228
tris((Z)-4-hydroxypent-3-en-2-one);ruthenium
CID 5364023
acetyl 3-methyl-2-oxobutanoate
CID 154209478

Frequently Asked Questions

What is the IUPAC name of acetyl 2-methyl-4-oxopent-2-enoate?
The IUPAC name of acetyl 2-methyl-4-oxopent-2-enoate (CID 175251426) is acetyl 2-methyl-4-oxopent-2-enoate.
What is the SMILES notation for acetyl 2-methyl-4-oxopent-2-enoate?
The canonical SMILES for acetyl 2-methyl-4-oxopent-2-enoate is CC(=O)C=C(C)C(=O)OC(C)=O.
What is the InChIKey of acetyl 2-methyl-4-oxopent-2-enoate?
The InChIKey is ZAGBQLBJKODAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-5(4-6(2)9)8(11)12-7(3)10/h4H,1-3H3.
What are the key properties of acetyl 2-methyl-4-oxopent-2-enoate?
acetyl 2-methyl-4-oxopent-2-enoate has a molecular weight of 170.16 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-methyl-4-oxopent-2-enoate is sourced from PubChem (CID 175251426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).