(2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate

C12H14O5 — CID 169221772

IUPAC(2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C)C(=O)OC(=O)C(C)C(=O)C=C
InChIInChI=1S/C12H14O5/c1-5-9(13)7(3)11(15)17-12(16)8(4)10(14)6-2/h5-8H,1-2H2,3-4H3
InChIKeyHBQWXAJSSMNBFI-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.84
Rot. Bonds6

About (2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate

(2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate (PubChem CID 169221772) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate.

Molecular Properties

Compound Name(2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate
PubChem CID169221772
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C)C(=O)OC(=O)C(C)C(=O)C=C
InChIInChI=1S/C12H14O5/c1-5-9(13)7(3)11(15)17-12(16)8(4)10(14)6-2/h5-8H,1-2H2,3-4H3
InChIKeyHBQWXAJSSMNBFI-UHFFFAOYSA-N
XLogP0.84
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate?
The IUPAC name of (2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate (CID 169221772) is (2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate.
What is the SMILES notation for (2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate?
The canonical SMILES for (2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate is C=CC(=O)C(C)C(=O)OC(=O)C(C)C(=O)C=C.
What is the InChIKey of (2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate?
The InChIKey is HBQWXAJSSMNBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-5-9(13)7(3)11(15)17-12(16)8(4)10(14)6-2/h5-8H,1-2H2,3-4H3.
What are the key properties of (2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate?
(2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate has a molecular weight of 238.24 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxopent-4-enoyl) 2-methyl-3-oxopent-4-enoate is sourced from PubChem (CID 169221772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).