1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C20H30O2 — CID 22974387

IUPAC1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC34CC5CC(CC(C5)C3)C4)C(C2)C1C
InChIInChI=1S/C20H30O2/c1-11-12(2)17-6-16(11)7-18(17)19(21)22-20-8-13-3-14(9-20)5-15(4-13)10-20/h11-18H,3-10H2,1-2H3
InChIKeyRJMBPLWVQAXNER-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.43
Rot. Bonds2

About 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 22974387) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID22974387
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC34CC5CC(CC(C5)C3)C4)C(C2)C1C
InChIInChI=1S/C20H30O2/c1-11-12(2)17-6-16(11)7-18(17)19(21)22-20-8-13-3-14(9-20)5-15(4-13)10-20/h11-18H,3-10H2,1-2H3
InChIKeyRJMBPLWVQAXNER-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 22974387) is 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC34CC5CC(CC(C5)C3)C4)C(C2)C1C.
What is the InChIKey of 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RJMBPLWVQAXNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-11-12(2)17-6-16(11)7-18(17)19(21)22-20-8-13-3-14(9-20)5-15(4-13)10-20/h11-18H,3-10H2,1-2H3.
What are the key properties of 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 302.46 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 22974387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).