2-oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate

C13H20O4 — CID 58461742

IUPAC2-oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate
SMILESC=CC(=O)CC(CC(C)C)C(=O)OCC(C)=O
InChIInChI=1S/C13H20O4/c1-5-12(15)7-11(6-9(2)3)13(16)17-8-10(4)14/h5,9,11H,1,6-8H2,2-4H3
InChIKeyDFTYHAQWYPZPAR-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.93
Rot. Bonds8

About 2-oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate

2-oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate (PubChem CID 58461742) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate.

Molecular Properties

Compound Name2-oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate
PubChem CID58461742
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate
SMILESC=CC(=O)CC(CC(C)C)C(=O)OCC(C)=O
InChIInChI=1S/C13H20O4/c1-5-12(15)7-11(6-9(2)3)13(16)17-8-10(4)14/h5,9,11H,1,6-8H2,2-4H3
InChIKeyDFTYHAQWYPZPAR-UHFFFAOYSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-4-oxo-2-(6-oxooct-7-enyl)tridecanoate
CID 58421170
(4-Oxo-2-propylhex-5-enoyl) 4-oxo-2-propylhex-5-enoate
CID 170693309

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate?
The IUPAC name of 2-oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate (CID 58461742) is 2-oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate.
What is the SMILES notation for 2-oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate?
The canonical SMILES for 2-oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate is C=CC(=O)CC(CC(C)C)C(=O)OCC(C)=O.
What is the InChIKey of 2-oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate?
The InChIKey is DFTYHAQWYPZPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-12(15)7-11(6-9(2)3)13(16)17-8-10(4)14/h5,9,11H,1,6-8H2,2-4H3.
What are the key properties of 2-oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate?
2-oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate has a molecular weight of 240.30 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-(2-methylpropyl)-4-oxohex-5-enoate is sourced from PubChem (CID 58461742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).