methyl 4-oxoadamantane-1-carboxylate

C12H16O3 — CID 4078246

IUPACmethyl 4-oxoadamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C12H16O3/c1-15-11(14)12-4-7-2-8(5-12)10(13)9(3-7)6-12/h7-9H,2-6H2,1H3
InChIKeyDUPFRYAOGHZOCO-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.55
Rot. Bonds1

About methyl 4-oxoadamantane-1-carboxylate

methyl 4-oxoadamantane-1-carboxylate (PubChem CID 4078246) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 4-oxoadamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxoadamantane-1-carboxylate
PubChem CID4078246
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 4-oxoadamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C12H16O3/c1-15-11(14)12-4-7-2-8(5-12)10(13)9(3-7)6-12/h7-9H,2-6H2,1H3
InChIKeyDUPFRYAOGHZOCO-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxoadamantane-1-carboxylate?
The IUPAC name of methyl 4-oxoadamantane-1-carboxylate (CID 4078246) is methyl 4-oxoadamantane-1-carboxylate.
What is the SMILES notation for methyl 4-oxoadamantane-1-carboxylate?
The canonical SMILES for methyl 4-oxoadamantane-1-carboxylate is COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of methyl 4-oxoadamantane-1-carboxylate?
The InChIKey is DUPFRYAOGHZOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-15-11(14)12-4-7-2-8(5-12)10(13)9(3-7)6-12/h7-9H,2-6H2,1H3.
What are the key properties of methyl 4-oxoadamantane-1-carboxylate?
methyl 4-oxoadamantane-1-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxoadamantane-1-carboxylate is sourced from PubChem (CID 4078246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).