1,6-bis(oxiran-2-yl)hexane-1,6-dione

C10H14O4 — CID 88967931

IUPAC1,6-bis(oxiran-2-yl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)C1CO1)C1CO1
InChIInChI=1S/C10H14O4/c11-7(9-5-13-9)3-1-2-4-8(12)10-6-14-10/h9-10H,1-6H2
InChIKeyVGFAYTOPALUZSX-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.48
Rot. Bonds7

About 1,6-bis(oxiran-2-yl)hexane-1,6-dione

1,6-bis(oxiran-2-yl)hexane-1,6-dione (PubChem CID 88967931) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1,6-bis(oxiran-2-yl)hexane-1,6-dione.

Molecular Properties

Compound Name1,6-bis(oxiran-2-yl)hexane-1,6-dione
PubChem CID88967931
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name1,6-bis(oxiran-2-yl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)C1CO1)C1CO1
InChIInChI=1S/C10H14O4/c11-7(9-5-13-9)3-1-2-4-8(12)10-6-14-10/h9-10H,1-6H2
InChIKeyVGFAYTOPALUZSX-UHFFFAOYSA-N
XLogP0.48
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-bis(oxiran-2-yl)hexane-1,6-dione?
The IUPAC name of 1,6-bis(oxiran-2-yl)hexane-1,6-dione (CID 88967931) is 1,6-bis(oxiran-2-yl)hexane-1,6-dione.
What is the SMILES notation for 1,6-bis(oxiran-2-yl)hexane-1,6-dione?
The canonical SMILES for 1,6-bis(oxiran-2-yl)hexane-1,6-dione is O=C(CCCCC(=O)C1CO1)C1CO1.
What is the InChIKey of 1,6-bis(oxiran-2-yl)hexane-1,6-dione?
The InChIKey is VGFAYTOPALUZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c11-7(9-5-13-9)3-1-2-4-8(12)10-6-14-10/h9-10H,1-6H2.
What are the key properties of 1,6-bis(oxiran-2-yl)hexane-1,6-dione?
1,6-bis(oxiran-2-yl)hexane-1,6-dione has a molecular weight of 198.22 g/mol, XLogP of 0.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(oxiran-2-yl)hexane-1,6-dione is sourced from PubChem (CID 88967931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).