1-adamantyl 3-oxobutanoate

C14H20O3 — CID 14115798

IUPAC1-adamantyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20O3/c1-9(15)2-13(16)17-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,2-8H2,1H3
InChIKeyOJKQPEBNNOFITI-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds3

About 1-adamantyl 3-oxobutanoate

1-adamantyl 3-oxobutanoate (PubChem CID 14115798) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-adamantyl 3-oxobutanoate.

Molecular Properties

Compound Name1-adamantyl 3-oxobutanoate
PubChem CID14115798
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-adamantyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20O3/c1-9(15)2-13(16)17-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,2-8H2,1H3
InChIKeyOJKQPEBNNOFITI-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-adamantyl 3-oxobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3-oxobutanoate?
The IUPAC name of 1-adamantyl 3-oxobutanoate (CID 14115798) is 1-adamantyl 3-oxobutanoate.
What is the SMILES notation for 1-adamantyl 3-oxobutanoate?
The canonical SMILES for 1-adamantyl 3-oxobutanoate is CC(=O)CC(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 3-oxobutanoate?
The InChIKey is OJKQPEBNNOFITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(15)2-13(16)17-14-6-10-3-11(7-14)5-12(4-10)8-14/h10-12H,2-8H2,1H3.
What are the key properties of 1-adamantyl 3-oxobutanoate?
1-adamantyl 3-oxobutanoate has a molecular weight of 236.31 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 3-oxobutanoate is sourced from PubChem (CID 14115798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).