dimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate

C13H20O5 — CID 15063821

IUPACdimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)CC(=O)C=C(C)C
InChIInChI=1S/C13H20O5/c1-8(2)6-10(14)7-9(3)11(12(15)17-4)13(16)18-5/h6,9,11H,7H2,1-5H3
InChIKeyAEPSYAQUXARMAK-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.51
Rot. Bonds6

About dimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate

dimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate (PubChem CID 15063821) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is dimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate
PubChem CID15063821
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namedimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C(C)CC(=O)C=C(C)C
InChIInChI=1S/C13H20O5/c1-8(2)6-10(14)7-9(3)11(12(15)17-4)13(16)18-5/h6,9,11H,7H2,1-5H3
InChIKeyAEPSYAQUXARMAK-UHFFFAOYSA-N
XLogP1.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.51
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 dimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate?
The IUPAC name of dimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate (CID 15063821) is dimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate?
The canonical SMILES for dimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate is COC(=O)C(C(=O)OC)C(C)CC(=O)C=C(C)C.
What is the InChIKey of dimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate?
The InChIKey is AEPSYAQUXARMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-8(2)6-10(14)7-9(3)11(12(15)17-4)13(16)18-5/h6,9,11H,7H2,1-5H3.
What are the key properties of dimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate?
dimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate has a molecular weight of 256.30 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(6-methyl-4-oxohept-5-en-2-yl)propanedioate is sourced from PubChem (CID 15063821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).