(2-methyl-2-adamantyl) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate

C21H30O2 — CID 59126217

IUPAC(2-methyl-2-adamantyl) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate
SMILESCC1C2CC3C1C3(C(=O)OC1(C)C3CC4CC(C3)CC1C4)C2C
InChIInChI=1S/C21H30O2/c1-10-16-9-17-18(10)21(17,11(16)2)19(22)23-20(3)14-5-12-4-13(7-14)8-15(20)6-12/h10-18H,4-9H2,1-3H3
InChIKeyVQSUMWUWJFIRAC-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.28
Rot. Bonds2

About (2-methyl-2-adamantyl) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate

(2-methyl-2-adamantyl) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate (PubChem CID 59126217) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate
PubChem CID59126217
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(2-methyl-2-adamantyl) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate
SMILESCC1C2CC3C1C3(C(=O)OC1(C)C3CC4CC(C3)CC1C4)C2C
InChIInChI=1S/C21H30O2/c1-10-16-9-17-18(10)21(17,11(16)2)19(22)23-20(3)14-5-12-4-13(7-14)8-15(20)6-12/h10-18H,4-9H2,1-3H3
InChIKeyVQSUMWUWJFIRAC-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.28
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) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate?
The IUPAC name of (2-methyl-2-adamantyl) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate (CID 59126217) is (2-methyl-2-adamantyl) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate.
What is the SMILES notation for (2-methyl-2-adamantyl) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate?
The canonical SMILES for (2-methyl-2-adamantyl) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate is CC1C2CC3C1C3(C(=O)OC1(C)C3CC4CC(C3)CC1C4)C2C.
What is the InChIKey of (2-methyl-2-adamantyl) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate?
The InChIKey is VQSUMWUWJFIRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-10-16-9-17-18(10)21(17,11(16)2)19(22)23-20(3)14-5-12-4-13(7-14)8-15(20)6-12/h10-18H,4-9H2,1-3H3.
What are the key properties of (2-methyl-2-adamantyl) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate?
(2-methyl-2-adamantyl) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate has a molecular weight of 314.47 g/mol, XLogP of 4.28, 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) 3,7-dimethyltricyclo[2.2.1.02,6]heptane-1-carboxylate is sourced from PubChem (CID 59126217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).