1-(2-hydroxy-1-adamantyl)ethanone

C12H18O2 — CID 591962

IUPAC1-(2-hydroxy-1-adamantyl)ethanone
SMILESCC(=O)C12CC3CC(CC(C3)C1O)C2
InChIInChI=1S/C12H18O2/c1-7(13)12-5-8-2-9(6-12)4-10(3-8)11(12)14/h8-11,14H,2-6H2,1H3
InChIKeyMCIRTQJMYFSWTP-UHFFFAOYSA-N
MW194.27 g/mol
LogP1.76
Rot. Bonds1

About 1-(2-hydroxy-1-adamantyl)ethanone

1-(2-hydroxy-1-adamantyl)ethanone (PubChem CID 591962) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(2-hydroxy-1-adamantyl)ethanone.

Molecular Properties

Compound Name1-(2-hydroxy-1-adamantyl)ethanone
PubChem CID591962
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(2-hydroxy-1-adamantyl)ethanone
SMILESCC(=O)C12CC3CC(CC(C3)C1O)C2
InChIInChI=1S/C12H18O2/c1-7(13)12-5-8-2-9(6-12)4-10(3-8)11(12)14/h8-11,14H,2-6H2,1H3
InChIKeyMCIRTQJMYFSWTP-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

silver 2-hydroxyadamantane-1-carboxylate
CID 158834980
1-methyladamantan-2-ol
CID 12697517
1-(4-hydroxy-1-adamantyl)ethanone
CID 14147100
2-methyladamantane-1-carboxamide
CID 18421545
1-aminoadamantan-2-ol
CID 12563267
1-(6-benzyl-3-tricyclo[3.3.1.03,7]nonanyl)ethanone
CID 59686926
(2R,7S)-2-chloroadamantane-1-carboxylic acid
CID 130898184
(5S,7R)-1-(hydroxymethyl)adamantan-2-ol
CID 102508156
(2S,5S,7S)-1-(hydroxymethyl)adamantan-2-ol
CID 124583912
2-(2-methyl-1-adamantyl)prop-2-enoic acid
CID 67205612
(2R,5S,7R)-1-(1-aminoethyl)adamantan-2-ol
CID 102057489
1-carbamoyladamantane-2-carboxylic acid
CID 90958779

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-1-adamantyl)ethanone?
The IUPAC name of 1-(2-hydroxy-1-adamantyl)ethanone (CID 591962) is 1-(2-hydroxy-1-adamantyl)ethanone.
What is the SMILES notation for 1-(2-hydroxy-1-adamantyl)ethanone?
The canonical SMILES for 1-(2-hydroxy-1-adamantyl)ethanone is CC(=O)C12CC3CC(CC(C3)C1O)C2.
What is the InChIKey of 1-(2-hydroxy-1-adamantyl)ethanone?
The InChIKey is MCIRTQJMYFSWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-7(13)12-5-8-2-9(6-12)4-10(3-8)11(12)14/h8-11,14H,2-6H2,1H3.
What are the key properties of 1-(2-hydroxy-1-adamantyl)ethanone?
1-(2-hydroxy-1-adamantyl)ethanone has a molecular weight of 194.27 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-1-adamantyl)ethanone is sourced from PubChem (CID 591962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).