1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one

C14H20O3 — CID 123731194

IUPAC1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one
SMILESC=C(OC)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C14H20O3/c1-9(17-2)12(15)13-4-10-3-11(5-13)7-14(16,6-10)8-13/h10-11,16H,1,3-8H2,2H3
InChIKeyRICLLFODTUYHFM-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.05
Rot. Bonds3

About 1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one

1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one (PubChem CID 123731194) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one
PubChem CID123731194
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one
SMILESC=C(OC)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C14H20O3/c1-9(17-2)12(15)13-4-10-3-11(5-13)7-14(16,6-10)8-13/h10-11,16H,1,3-8H2,2H3
InChIKeyRICLLFODTUYHFM-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one 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-ethoxyprop-2-en-1-one
CID 12128577
1-(3-Hydroxy-1-adamantyl)-2-methylprop-2-en-1-one
CID 66735047
1-Hydroxy-3-(2-methylprop-2-enoyl)adamantan-2-one
CID 68621549
5-(3-Oxobut-1-en-2-yloxy)adamantan-2-one
CID 141167659
3-(3-Oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid
CID 141244265
1-Hydroxy-5-(3-oxobut-1-en-2-yloxy)adamantan-2-one
CID 141244278
5-Hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one
CID 141244283

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one?
The IUPAC name of 1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one (CID 123731194) is 1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one?
The canonical SMILES for 1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one is C=C(OC)C(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one?
The InChIKey is RICLLFODTUYHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(17-2)12(15)13-4-10-3-11(5-13)7-14(16,6-10)8-13/h10-11,16H,1,3-8H2,2H3.
What are the key properties of 1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one?
1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one is sourced from PubChem (CID 123731194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).