BJXLWNFDKCGEPS-UHFFFAOYSA-N

C₁₇H₂₂O₅ — CID 12906159

About BJXLWNFDKCGEPS-UHFFFAOYSA-N

BJXLWNFDKCGEPS-UHFFFAOYSA-N (PubChem CID 12906159) has the molecular formula C₁₇H₂₂O₅ and a molecular weight of 306.36 g/mol. Its IUPAC name is [6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate.

Molecular Properties

• Compound Name: BJXLWNFDKCGEPS-UHFFFAOYSA-N
• PubChem CID: 12906159
• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.36 g/mol
• Exact Mass: 306.15
• IUPAC Name: [6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate
• SMILES: CC(=O)OCCCCCC(=O)C1=C(C)C(=O)C(C)=C(C)C1=O
• InChI: InChI=1S/C17H22O5/c1-10-11(2)17(21)15(12(3)16(10)20)14(19)8-6-5-7-9-22-13(4)18/h5-9H2,1-4H3
• InChIKey: BJXLWNFDKCGEPS-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 77.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.36
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of BJXLWNFDKCGEPS-UHFFFAOYSA-N?

The IUPAC name of BJXLWNFDKCGEPS-UHFFFAOYSA-N (CID 12906159) is [6-oxo-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl] acetate.

What is the SMILES notation for BJXLWNFDKCGEPS-UHFFFAOYSA-N?

The canonical SMILES for BJXLWNFDKCGEPS-UHFFFAOYSA-N is CC(=O)OCCCCCC(=O)C1=C(C)C(=O)C(C)=C(C)C1=O.

What is the InChIKey of BJXLWNFDKCGEPS-UHFFFAOYSA-N?

The InChIKey is BJXLWNFDKCGEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-10-11(2)17(21)15(12(3)16(10)20)14(19)8-6-5-7-9-22-13(4)18/h5-9H2,1-4H3.

What are the key properties of BJXLWNFDKCGEPS-UHFFFAOYSA-N?

BJXLWNFDKCGEPS-UHFFFAOYSA-N has a molecular weight of 306.36 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for BJXLWNFDKCGEPS-UHFFFAOYSA-N is sourced from PubChem (CID 12906159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 12906159 — identifiers, structure, computed properties (public domain)

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