1-(4-hydroxy-4-methyl-1-adamantyl)ethanone

C13H20O2 — CID 122499390

IUPAC1-(4-hydroxy-4-methyl-1-adamantyl)ethanone
SMILESCC(=O)C12CC3CC(C1)C(C)(O)C(C3)C2
InChIInChI=1S/C13H20O2/c1-8(14)13-5-9-3-10(6-13)12(2,15)11(4-9)7-13/h9-11,15H,3-7H2,1-2H3
InChIKeyZHBHMHVNFOJISF-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.15
Rot. Bonds1

About 1-(4-hydroxy-4-methyl-1-adamantyl)ethanone

1-(4-hydroxy-4-methyl-1-adamantyl)ethanone (PubChem CID 122499390) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methyl-1-adamantyl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-4-methyl-1-adamantyl)ethanone
PubChem CID122499390
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(4-hydroxy-4-methyl-1-adamantyl)ethanone
SMILESCC(=O)C12CC3CC(C1)C(C)(O)C(C3)C2
InChIInChI=1S/C13H20O2/c1-8(14)13-5-9-3-10(6-13)12(2,15)11(4-9)7-13/h9-11,15H,3-7H2,1-2H3
InChIKeyZHBHMHVNFOJISF-UHFFFAOYSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxy-1-adamantyl)ethanone
CID 14147100
1-[(1S,2S,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 131122993
acetic acid;adamantane-1-carboxylic acid
CID 67530595
1-(3,3,6-trimethyl-6-bicyclo[3.2.1]octanyl)ethanone
CID 123180070
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 75365645
1-(4-phenyl-1-adamantyl)ethanone
CID 134195277
1-(1-adamantyl)-2-methylprop-2-en-1-one
CID 67607526
2-methyl-5-triethylsilyloxyadamantan-2-ol
CID 140785194
1-spiro[1,3-dioxolane-2,2'-adamantane]-1'-ylethanone
CID 606189
(1R,2R,4R)-N,N,2-trimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 98511309
1-(2-hydroxy-1-adamantyl)ethanone
CID 591962

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methyl-1-adamantyl)ethanone?
The IUPAC name of 1-(4-hydroxy-4-methyl-1-adamantyl)ethanone (CID 122499390) is 1-(4-hydroxy-4-methyl-1-adamantyl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-4-methyl-1-adamantyl)ethanone?
The canonical SMILES for 1-(4-hydroxy-4-methyl-1-adamantyl)ethanone is CC(=O)C12CC3CC(C1)C(C)(O)C(C3)C2.
What is the InChIKey of 1-(4-hydroxy-4-methyl-1-adamantyl)ethanone?
The InChIKey is ZHBHMHVNFOJISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8(14)13-5-9-3-10(6-13)12(2,15)11(4-9)7-13/h9-11,15H,3-7H2,1-2H3.
What are the key properties of 1-(4-hydroxy-4-methyl-1-adamantyl)ethanone?
1-(4-hydroxy-4-methyl-1-adamantyl)ethanone has a molecular weight of 208.30 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methyl-1-adamantyl)ethanone is sourced from PubChem (CID 122499390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).