1-(3-hydroxy-1-adamantyl)ethanone

C12H18O2 — CID 591896

IUPAC1-(3-hydroxy-1-adamantyl)ethanone
SMILESCC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C12H18O2/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h9-10,14H,2-7H2,1H3
InChIKeyISGGLYJERYAKTR-UHFFFAOYSA-N
MW194.27 g/mol
LogP1.91
Rot. Bonds1

About 1-(3-hydroxy-1-adamantyl)ethanone

1-(3-hydroxy-1-adamantyl)ethanone (PubChem CID 591896) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-(3-hydroxy-1-adamantyl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-1-adamantyl)ethanone
PubChem CID591896
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-(3-hydroxy-1-adamantyl)ethanone
SMILESCC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C12H18O2/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h9-10,14H,2-7H2,1H3
InChIKeyISGGLYJERYAKTR-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Idramantone
CID 64184
3-Hydroxyadamantane-1-carboxylic acid
CID 2736518
1-Adamantanebutyric acid, gamma-oxo-
CID 64171
(3-Ethyl-1-adamantyl)acetic acid
CID 3855143
Kemantane;5-Hydroxy-2-adamantanone
CID 667488
3-Methyl-1-adamantaneacetic acid
CID 85698
Ketone, 3-adamantyl hydroxymethyl
CID 36585
3-Hydroxy-5,7-dimethyladamantane-1-carboxylic acid
CID 14092083
Methyl 3-hydroxyadamantane-1-carboxylate
CID 144304
(1R,3R,6S,7S,8S)-3-hydroxy-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecan-10-one
CID 11390726
2-(3,5-Dimethyladamantan-1-yl)acetic acid
CID 4067589
1-Hydroxyadamantan-2-one
CID 10964884

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-1-adamantyl)ethanone?
The IUPAC name of 1-(3-hydroxy-1-adamantyl)ethanone (CID 591896) is 1-(3-hydroxy-1-adamantyl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-1-adamantyl)ethanone?
The canonical SMILES for 1-(3-hydroxy-1-adamantyl)ethanone is CC(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1-(3-hydroxy-1-adamantyl)ethanone?
The InChIKey is ISGGLYJERYAKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h9-10,14H,2-7H2,1H3.
What are the key properties of 1-(3-hydroxy-1-adamantyl)ethanone?
1-(3-hydroxy-1-adamantyl)ethanone has a molecular weight of 194.27 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-1-adamantyl)ethanone is sourced from PubChem (CID 591896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).