2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione

C21H26O2 — CID 14910899

IUPAC2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione
SMILESCC(=O)C(C)(C(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26O2/c1-14(22)20(2,19(23)18-6-4-3-5-7-18)21-11-15-8-16(12-21)10-17(9-15)13-21/h3-7,15-17H,8-13H2,1-2H3
InChIKeyNPWKGNHTRUNLFX-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.68
Rot. Bonds4

About 2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione

2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione (PubChem CID 14910899) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione
PubChem CID14910899
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione
SMILESCC(=O)C(C)(C(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26O2/c1-14(22)20(2,19(23)18-6-4-3-5-7-18)21-11-15-8-16(12-21)10-17(9-15)13-21/h3-7,15-17H,8-13H2,1-2H3
InChIKeyNPWKGNHTRUNLFX-UHFFFAOYSA-N
XLogP4.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.68
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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Related Compounds

2-(1-adamantyl)-1,3-diphenylpropane-1,3-dione
CID 570219
acetic acid;1-tert-butyladamantane
CID 66772325
(1R)-1-(1-adamantyl)-1-phenylethanol
CID 7116226
3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid
CID 68789532
3-(1-adamantylimino)-2-methyl-1-phenylprop-2-en-1-one
CID 15685742
2-(1-adamantyl)-2-diethoxyphosphoryl-1-phenyl-2-trimethylsilyloxyethanone
CID 46180311
1-adamantyl benzoate
CID 2753105
N-[1-(1-adamantyl)ethylideneamino]benzamide
CID 4099751
[(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone
CID 101482715
2,2-difluoro-1-phenylbutane-1,3-dione
CID 14793037
2-methyl-2-methylsulfanyl-1-phenylpropan-1-one
CID 19001344
adamantane-1-carboxylic acid;benzamide
CID 175381809

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione?
The IUPAC name of 2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione (CID 14910899) is 2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione.
What is the SMILES notation for 2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione?
The canonical SMILES for 2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione is CC(=O)C(C)(C(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione?
The InChIKey is NPWKGNHTRUNLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-14(22)20(2,19(23)18-6-4-3-5-7-18)21-11-15-8-16(12-21)10-17(9-15)13-21/h3-7,15-17H,8-13H2,1-2H3.
What are the key properties of 2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione?
2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione has a molecular weight of 310.44 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-2-methyl-1-phenylbutane-1,3-dione is sourced from PubChem (CID 14910899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).