2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione

C18H26O2 — CID 12021695

IUPAC2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C23CC4CC(CC(C4)C2)C3)C(=O)C1
InChIInChI=1S/C18H26O2/c1-17(2)9-14(19)16(15(20)10-17)18-6-11-3-12(7-18)5-13(4-11)8-18/h11-13,16H,3-10H2,1-2H3
InChIKeySRYYJJVXMZRTNX-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.78
Rot. Bonds1

About 2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione

2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 12021695) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID12021695
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C23CC4CC(CC(C4)C2)C3)C(=O)C1
InChIInChI=1S/C18H26O2/c1-17(2)9-14(19)16(15(20)10-17)18-6-11-3-12(7-18)5-13(4-11)8-18/h11-13,16H,3-10H2,1-2H3
InChIKeySRYYJJVXMZRTNX-UHFFFAOYSA-N
XLogP3.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.78
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-(4,4-dimethyl-2,6-dioxocyclohexyl)sulfanyl-5,5-dimethylcyclohexane-1,3-dione
CID 12664449
7,7-dimethylbicyclo[3.3.1]nonan-3-one
CID 118703373
4,4-dimethyl-2,6-dioxocyclohexane-1-diazonium
CID 170919696
5,5-dimethyl-2-(3-methylbutyl)cyclohexane-1,3-dione
CID 71332501
1-(4,4-dimethyl-2,6-dioxocyclohexyl)-N-methylmethanimine oxide
CID 3555444
3-(1-adamantyl)-7-methyl-1,3-dihydroindol-2-one
CID 106986659
2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one
CID 141121622
(1S,4R)-spiro[bicyclo[2.2.1]heptane-6,1'-cyclobutane]-2-one
CID 10630681
adamantane;1-methyladamantane
CID 53425859
2-azido-5,5-dimethylcyclohexane-1,3-dione
CID 132544840
4-ethyl-4-azatetracyclo[7.3.1.17,11.01,6]tetradecan-3-one
CID 78130764
(3S,4R)-3-(1-adamantyl)-4-tert-butyloxetan-2-one
CID 134889492

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione (CID 12021695) is 2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C23CC4CC(CC(C4)C2)C3)C(=O)C1.
What is the InChIKey of 2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is SRYYJJVXMZRTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-17(2)9-14(19)16(15(20)10-17)18-6-11-3-12(7-18)5-13(4-11)8-18/h11-13,16H,3-10H2,1-2H3.
What are the key properties of 2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione?
2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 274.40 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 12021695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).