1,6-bis(2-oxocyclohexyl)hexane-1,6-dione

C18H26O4 — CID 154092902

IUPAC1,6-bis(2-oxocyclohexyl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)C1CCCCC1=O)C1CCCCC1=O
InChIInChI=1S/C18H26O4/c19-15-9-3-1-7-13(15)17(21)11-5-6-12-18(22)14-8-2-4-10-16(14)20/h13-14H,1-12H2
InChIKeyVEWNXZQNMPFBSR-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.20
Rot. Bonds7

About 1,6-bis(2-oxocyclohexyl)hexane-1,6-dione

1,6-bis(2-oxocyclohexyl)hexane-1,6-dione (PubChem CID 154092902) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 1,6-bis(2-oxocyclohexyl)hexane-1,6-dione.

Molecular Properties

Compound Name1,6-bis(2-oxocyclohexyl)hexane-1,6-dione
PubChem CID154092902
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name1,6-bis(2-oxocyclohexyl)hexane-1,6-dione
SMILESO=C(CCCCC(=O)C1CCCCC1=O)C1CCCCC1=O
InChIInChI=1S/C18H26O4/c19-15-9-3-1-7-13(15)17(21)11-5-6-12-18(22)14-8-2-4-10-16(14)20/h13-14H,1-12H2
InChIKeyVEWNXZQNMPFBSR-UHFFFAOYSA-N
XLogP3.20
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-bis(2-oxocyclohexyl)hexane-1,6-dione?
The IUPAC name of 1,6-bis(2-oxocyclohexyl)hexane-1,6-dione (CID 154092902) is 1,6-bis(2-oxocyclohexyl)hexane-1,6-dione.
What is the SMILES notation for 1,6-bis(2-oxocyclohexyl)hexane-1,6-dione?
The canonical SMILES for 1,6-bis(2-oxocyclohexyl)hexane-1,6-dione is O=C(CCCCC(=O)C1CCCCC1=O)C1CCCCC1=O.
What is the InChIKey of 1,6-bis(2-oxocyclohexyl)hexane-1,6-dione?
The InChIKey is VEWNXZQNMPFBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c19-15-9-3-1-7-13(15)17(21)11-5-6-12-18(22)14-8-2-4-10-16(14)20/h13-14H,1-12H2.
What are the key properties of 1,6-bis(2-oxocyclohexyl)hexane-1,6-dione?
1,6-bis(2-oxocyclohexyl)hexane-1,6-dione has a molecular weight of 306.40 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(2-oxocyclohexyl)hexane-1,6-dione is sourced from PubChem (CID 154092902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).