[2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C22H30O4 — CID 4876815

IUPAC[2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)C1CC2CCCC(C1)C2=O
InChIInChI=1S/C22H30O4/c23-19(22-9-13-4-14(10-22)6-15(5-13)11-22)12-26-21(25)18-7-16-2-1-3-17(8-18)20(16)24/h13-18H,1-12H2
InChIKeyMLSOBIIJHSPNKP-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.71
Rot. Bonds4

About [2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 4876815) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID4876815
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)C1CC2CCCC(C1)C2=O
InChIInChI=1S/C22H30O4/c23-19(22-9-13-4-14(10-22)6-15(5-13)11-22)12-26-21(25)18-7-16-2-1-3-17(8-18)20(16)24/h13-18H,1-12H2
InChIKeyMLSOBIIJHSPNKP-UHFFFAOYSA-N
XLogP3.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 4876815) is [2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)C1CC2CCCC(C1)C2=O.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is MLSOBIIJHSPNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c23-19(22-9-13-4-14(10-22)6-15(5-13)11-22)12-26-21(25)18-7-16-2-1-3-17(8-18)20(16)24/h13-18H,1-12H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 4876815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).