3-(1-adamantyl)pentane-2,4-dione

C15H22O2 — CID 584545

IUPAC3-(1-adamantyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22O2/c1-9(16)14(10(2)17)15-6-11-3-12(7-15)5-13(4-11)8-15/h11-14H,3-8H2,1-2H3
InChIKeyQYCOSPWVQKZONV-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.00
Rot. Bonds3

About 3-(1-adamantyl)pentane-2,4-dione

3-(1-adamantyl)pentane-2,4-dione (PubChem CID 584545) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-(1-adamantyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(1-adamantyl)pentane-2,4-dione
PubChem CID584545
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name3-(1-adamantyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22O2/c1-9(16)14(10(2)17)15-6-11-3-12(7-15)5-13(4-11)8-15/h11-14H,3-8H2,1-2H3
InChIKeyQYCOSPWVQKZONV-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)pentane-2,4-dione?
The IUPAC name of 3-(1-adamantyl)pentane-2,4-dione (CID 584545) is 3-(1-adamantyl)pentane-2,4-dione.
What is the SMILES notation for 3-(1-adamantyl)pentane-2,4-dione?
The canonical SMILES for 3-(1-adamantyl)pentane-2,4-dione is CC(=O)C(C(C)=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)pentane-2,4-dione?
The InChIKey is QYCOSPWVQKZONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(16)14(10(2)17)15-6-11-3-12(7-15)5-13(4-11)8-15/h11-14H,3-8H2,1-2H3.
What are the key properties of 3-(1-adamantyl)pentane-2,4-dione?
3-(1-adamantyl)pentane-2,4-dione has a molecular weight of 234.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)pentane-2,4-dione is sourced from PubChem (CID 584545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).