2-oxopropyl 4-oxohex-5-enoate

C9H12O4 — CID 58461730

IUPAC2-oxopropyl 4-oxohex-5-enoate
SMILESC=CC(=O)CCC(=O)OCC(C)=O
InChIInChI=1S/C9H12O4/c1-3-8(11)4-5-9(12)13-6-7(2)10/h3H,1,4-6H2,2H3
InChIKeyQVEXYLFTRYFCCA-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.65
Rot. Bonds6

About 2-oxopropyl 4-oxohex-5-enoate

2-oxopropyl 4-oxohex-5-enoate (PubChem CID 58461730) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-oxopropyl 4-oxohex-5-enoate.

Molecular Properties

Compound Name2-oxopropyl 4-oxohex-5-enoate
PubChem CID58461730
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-oxopropyl 4-oxohex-5-enoate
SMILESC=CC(=O)CCC(=O)OCC(C)=O
InChIInChI=1S/C9H12O4/c1-3-8(11)4-5-9(12)13-6-7(2)10/h3H,1,4-6H2,2H3
InChIKeyQVEXYLFTRYFCCA-UHFFFAOYSA-N
XLogP0.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.65
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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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 4-oxohex-5-enoate?
The IUPAC name of 2-oxopropyl 4-oxohex-5-enoate (CID 58461730) is 2-oxopropyl 4-oxohex-5-enoate.
What is the SMILES notation for 2-oxopropyl 4-oxohex-5-enoate?
The canonical SMILES for 2-oxopropyl 4-oxohex-5-enoate is C=CC(=O)CCC(=O)OCC(C)=O.
What is the InChIKey of 2-oxopropyl 4-oxohex-5-enoate?
The InChIKey is QVEXYLFTRYFCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-8(11)4-5-9(12)13-6-7(2)10/h3H,1,4-6H2,2H3.
What are the key properties of 2-oxopropyl 4-oxohex-5-enoate?
2-oxopropyl 4-oxohex-5-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 4-oxohex-5-enoate is sourced from PubChem (CID 58461730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).