1-(1-adamantyl)-2,2-dihydroxyethanone

C12H18O3 — CID 15174047

IUPAC1-(1-adamantyl)-2,2-dihydroxyethanone
SMILESO=C(C(O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18O3/c13-10(11(14)15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9,11,14-15H,1-6H2
InChIKeyQHLSLYZSDSWVDU-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.08
Rot. Bonds2

About 1-(1-adamantyl)-2,2-dihydroxyethanone

1-(1-adamantyl)-2,2-dihydroxyethanone (PubChem CID 15174047) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-(1-adamantyl)-2,2-dihydroxyethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2,2-dihydroxyethanone
PubChem CID15174047
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-(1-adamantyl)-2,2-dihydroxyethanone
SMILESO=C(C(O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18O3/c13-10(11(14)15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9,11,14-15H,1-6H2
InChIKeyQHLSLYZSDSWVDU-UHFFFAOYSA-N
XLogP1.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(1-adamantyl)-2,2-dihydroxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-adamantyl)-2-chloropropan-1-one
CID 87401227
(2R)-1-(1-adamantyl)-2-bromopropan-1-one
CID 7058463
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl]-methylazanium
CID 7064893
[(2R)-1-(1-adamantyl)-1-oxopropan-2-yl]-propan-2-ylazanium
CID 7470790
[2-(1-adamantyl)-1-amino-2-oxoethyl] carbamate
CID 175398617
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
1-adamantyl-[2,3-bis(adamantane-1-carbonyl)cyclopropyl]methanone
CID 10929489
adamantane-1-carboxamide
CID 21686
tetrakis(adamantane-1-carboxylate);hafnium(4+)
CID 158683841
tetrakis(adamantane-1-carboxylate);zirconium(4+)
CID 173130566
acetic acid;adamantane-1-carboxylic acid
CID 67530595

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2,2-dihydroxyethanone?
The IUPAC name of 1-(1-adamantyl)-2,2-dihydroxyethanone (CID 15174047) is 1-(1-adamantyl)-2,2-dihydroxyethanone.
What is the SMILES notation for 1-(1-adamantyl)-2,2-dihydroxyethanone?
The canonical SMILES for 1-(1-adamantyl)-2,2-dihydroxyethanone is O=C(C(O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2,2-dihydroxyethanone?
The InChIKey is QHLSLYZSDSWVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c13-10(11(14)15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9,11,14-15H,1-6H2.
What are the key properties of 1-(1-adamantyl)-2,2-dihydroxyethanone?
1-(1-adamantyl)-2,2-dihydroxyethanone has a molecular weight of 210.27 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2,2-dihydroxyethanone is sourced from PubChem (CID 15174047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).