2,4-bis(oxomethylidene)-6-pentanoylcyclohexane-1,3,5-trione

C13H10O6 — CID 87261277

IUPAC2,4-bis(oxomethylidene)-6-pentanoylcyclohexane-1,3,5-trione
SMILESCCCCC(=O)C1C(=O)C(=C=O)C(=O)C(=C=O)C1=O
InChIInChI=1S/C13H10O6/c1-2-3-4-9(16)10-12(18)7(5-14)11(17)8(6-15)13(10)19/h10H,2-4H2,1H3
InChIKeyOMFNLWBXUXMXIN-UHFFFAOYSA-N
MW262.22 g/mol
LogP-0.40
Rot. Bonds4

About 2,4-bis(oxomethylidene)-6-pentanoylcyclohexane-1,3,5-trione

2,4-bis(oxomethylidene)-6-pentanoylcyclohexane-1,3,5-trione (PubChem CID 87261277) has the molecular formula C13H10O6 and a molecular weight of 262.22 g/mol. Its IUPAC name is 2,4-bis(oxomethylidene)-6-pentanoylcyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,4-bis(oxomethylidene)-6-pentanoylcyclohexane-1,3,5-trione
PubChem CID87261277
Molecular FormulaC13H10O6
Molecular Weight262.22 g/mol
Exact Mass262.05
IUPAC Name2,4-bis(oxomethylidene)-6-pentanoylcyclohexane-1,3,5-trione
SMILESCCCCC(=O)C1C(=O)C(=C=O)C(=O)C(=C=O)C1=O
InChIInChI=1S/C13H10O6/c1-2-3-4-9(16)10-12(18)7(5-14)11(17)8(6-15)13(10)19/h10H,2-4H2,1H3
InChIKeyOMFNLWBXUXMXIN-UHFFFAOYSA-N
XLogP-0.40
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(oxomethylidene)-6-pentanoylcyclohexane-1,3,5-trione?
The IUPAC name of 2,4-bis(oxomethylidene)-6-pentanoylcyclohexane-1,3,5-trione (CID 87261277) is 2,4-bis(oxomethylidene)-6-pentanoylcyclohexane-1,3,5-trione.
What is the SMILES notation for 2,4-bis(oxomethylidene)-6-pentanoylcyclohexane-1,3,5-trione?
The canonical SMILES for 2,4-bis(oxomethylidene)-6-pentanoylcyclohexane-1,3,5-trione is CCCCC(=O)C1C(=O)C(=C=O)C(=O)C(=C=O)C1=O.
What is the InChIKey of 2,4-bis(oxomethylidene)-6-pentanoylcyclohexane-1,3,5-trione?
The InChIKey is OMFNLWBXUXMXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O6/c1-2-3-4-9(16)10-12(18)7(5-14)11(17)8(6-15)13(10)19/h10H,2-4H2,1H3.
What are the key properties of 2,4-bis(oxomethylidene)-6-pentanoylcyclohexane-1,3,5-trione?
2,4-bis(oxomethylidene)-6-pentanoylcyclohexane-1,3,5-trione has a molecular weight of 262.22 g/mol, XLogP of -0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(oxomethylidene)-6-pentanoylcyclohexane-1,3,5-trione is sourced from PubChem (CID 87261277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).