1,2-bis(2-adamantyl)ethane-1,2-dione

C22H30O2 — CID 101080839

IUPAC1,2-bis(2-adamantyl)ethane-1,2-dione
SMILESO=C(C(=O)C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H30O2/c23-21(19-15-3-11-1-12(5-15)6-16(19)4-11)22(24)20-17-7-13-2-14(9-17)10-18(20)8-13/h11-20H,1-10H2
InChIKeyNKXVALCDIASTIR-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.27
Rot. Bonds3

About 1,2-bis(2-adamantyl)ethane-1,2-dione

1,2-bis(2-adamantyl)ethane-1,2-dione (PubChem CID 101080839) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1,2-bis(2-adamantyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(2-adamantyl)ethane-1,2-dione
PubChem CID101080839
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name1,2-bis(2-adamantyl)ethane-1,2-dione
SMILESO=C(C(=O)C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H30O2/c23-21(19-15-3-11-1-12(5-15)6-16(19)4-11)22(24)20-17-7-13-2-14(9-17)10-18(20)8-13/h11-20H,1-10H2
InChIKeyNKXVALCDIASTIR-UHFFFAOYSA-N
XLogP4.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2-adamantyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(2-adamantyl)ethane-1,2-dione (CID 101080839) is 1,2-bis(2-adamantyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(2-adamantyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(2-adamantyl)ethane-1,2-dione is O=C(C(=O)C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1,2-bis(2-adamantyl)ethane-1,2-dione?
The InChIKey is NKXVALCDIASTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c23-21(19-15-3-11-1-12(5-15)6-16(19)4-11)22(24)20-17-7-13-2-14(9-17)10-18(20)8-13/h11-20H,1-10H2.
What are the key properties of 1,2-bis(2-adamantyl)ethane-1,2-dione?
1,2-bis(2-adamantyl)ethane-1,2-dione has a molecular weight of 326.48 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-adamantyl)ethane-1,2-dione is sourced from PubChem (CID 101080839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).