diethyl 2-acetyl-4-methylidenepentanedioate

C12H18O5 — CID 15947729

IUPACdiethyl 2-acetyl-4-methylidenepentanedioate
SMILESC=C(CC(C(C)=O)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-5-16-11(14)8(3)7-10(9(4)13)12(15)17-6-2/h10H,3,5-7H2,1-2,4H3
InChIKeyRRLIHMPAJXLVSF-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.26
Rot. Bonds7

About diethyl 2-acetyl-4-methylidenepentanedioate

diethyl 2-acetyl-4-methylidenepentanedioate (PubChem CID 15947729) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl 2-acetyl-4-methylidenepentanedioate.

Molecular Properties

Compound Namediethyl 2-acetyl-4-methylidenepentanedioate
PubChem CID15947729
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl 2-acetyl-4-methylidenepentanedioate
SMILESC=C(CC(C(C)=O)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-5-16-11(14)8(3)7-10(9(4)13)12(15)17-6-2/h10H,3,5-7H2,1-2,4H3
InChIKeyRRLIHMPAJXLVSF-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.26
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyl-4-methylidenepentanedioate?
The IUPAC name of diethyl 2-acetyl-4-methylidenepentanedioate (CID 15947729) is diethyl 2-acetyl-4-methylidenepentanedioate.
What is the SMILES notation for diethyl 2-acetyl-4-methylidenepentanedioate?
The canonical SMILES for diethyl 2-acetyl-4-methylidenepentanedioate is C=C(CC(C(C)=O)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-acetyl-4-methylidenepentanedioate?
The InChIKey is RRLIHMPAJXLVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-16-11(14)8(3)7-10(9(4)13)12(15)17-6-2/h10H,3,5-7H2,1-2,4H3.
What are the key properties of diethyl 2-acetyl-4-methylidenepentanedioate?
diethyl 2-acetyl-4-methylidenepentanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyl-4-methylidenepentanedioate is sourced from PubChem (CID 15947729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).