(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate

C22H36O2 — CID 67473170

IUPAC(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C2CCCCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H36O2/c1-4-21(2,3)20(23)24-22(17-8-6-5-7-9-17)18-11-15-10-16(13-18)14-19(22)12-15/h15-19H,4-14H2,1-3H3
InChIKeyRHFRNGLMACZNAY-UHFFFAOYSA-N
MW332.53 g/mol
LogP5.74
Rot. Bonds4

About (2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate

(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 67473170) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate
PubChem CID67473170
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C2CCCCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H36O2/c1-4-21(2,3)20(23)24-22(17-8-6-5-7-9-17)18-11-15-10-16(13-18)14-19(22)12-15/h15-19H,4-14H2,1-3H3
InChIKeyRHFRNGLMACZNAY-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate?
The IUPAC name of (2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate (CID 67473170) is (2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C2CCCCC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate?
The InChIKey is RHFRNGLMACZNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-4-21(2,3)20(23)24-22(17-8-6-5-7-9-17)18-11-15-10-16(13-18)14-19(22)12-15/h15-19H,4-14H2,1-3H3.
What are the key properties of (2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate?
(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 332.53 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 67473170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).