methyl 2-(1-adamantyl)-2-oxoacetate

C13H18O3 — CID 24795485

IUPACmethyl 2-(1-adamantyl)-2-oxoacetate
SMILESCO[14C](=O)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18O3/c1-16-12(15)11(14)13-5-8-2-9(6-13)4-10(3-8)7-13/h8-10H,2-7H2,1H3/i12+2
InChIKeyVSDYUPGQCNEDOA-HVRMQOCCSA-N
MW224.28 g/mol
LogP1.94
Rot. Bonds2

About methyl 2-(1-adamantyl)-2-oxoacetate

methyl 2-(1-adamantyl)-2-oxoacetate (PubChem CID 24795485) has the molecular formula C13H18O3 and a molecular weight of 224.28 g/mol. Its IUPAC name is methyl 2-(1-adamantyl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(1-adamantyl)-2-oxoacetate
PubChem CID24795485
Molecular FormulaC13H18O3
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Namemethyl 2-(1-adamantyl)-2-oxoacetate
SMILESCO[14C](=O)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18O3/c1-16-12(15)11(14)13-5-8-2-9(6-13)4-10(3-8)7-13/h8-10H,2-7H2,1H3/i12+2
InChIKeyVSDYUPGQCNEDOA-HVRMQOCCSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantyl)-2-oxoacetate?
The IUPAC name of methyl 2-(1-adamantyl)-2-oxoacetate (CID 24795485) is methyl 2-(1-adamantyl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(1-adamantyl)-2-oxoacetate?
The canonical SMILES for methyl 2-(1-adamantyl)-2-oxoacetate is CO[14C](=O)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-(1-adamantyl)-2-oxoacetate?
The InChIKey is VSDYUPGQCNEDOA-HVRMQOCCSA-N. The full InChI is InChI=1S/C13H18O3/c1-16-12(15)11(14)13-5-8-2-9(6-13)4-10(3-8)7-13/h8-10H,2-7H2,1H3/i12+2.
What are the key properties of methyl 2-(1-adamantyl)-2-oxoacetate?
methyl 2-(1-adamantyl)-2-oxoacetate has a molecular weight of 224.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantyl)-2-oxoacetate is sourced from PubChem (CID 24795485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).