(2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C21H32O2 — CID 18336287

IUPAC(2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C(C2)C1C
InChIInChI=1S/C21H32O2/c1-11-12(2)18-9-15(11)10-19(18)20(22)23-21(3)16-5-13-4-14(7-16)8-17(21)6-13/h11-19H,4-10H2,1-3H3
InChIKeyZWJIKKTXZCMEEF-UHFFFAOYSA-N
MW316.49 g/mol
LogP4.67
Rot. Bonds2

About (2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

(2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18336287) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18336287
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C(C2)C1C
InChIInChI=1S/C21H32O2/c1-11-12(2)18-9-15(11)10-19(18)20(22)23-21(3)16-5-13-4-14(7-16)8-17(21)6-13/h11-19H,4-10H2,1-3H3
InChIKeyZWJIKKTXZCMEEF-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 18336287) is (2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C(C2)C1C.
What is the InChIKey of (2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZWJIKKTXZCMEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-11-12(2)18-9-15(11)10-19(18)20(22)23-21(3)16-5-13-4-14(7-16)8-17(21)6-13/h11-19H,4-10H2,1-3H3.
What are the key properties of (2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
(2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 316.49 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18336287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).