(2-cyclohexyl-2-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate

C28H48O2 — CID 129189998

IUPAC(2-cyclohexyl-2-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OC1(C2CCCCC2)C2CC3CC(C2)CC1C3)C(C)(C)C
InChIInChI=1S/C28H48O2/c1-25(2,3)18-27(7,26(4,5)6)24(29)30-28(21-11-9-8-10-12-21)22-14-19-13-20(16-22)17-23(28)15-19/h19-23H,8-18H2,1-7H3
InChIKeyWHRXETYRCHOTTC-UHFFFAOYSA-N
MW416.69 g/mol
LogP7.79
Rot. Bonds4

About (2-cyclohexyl-2-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate

(2-cyclohexyl-2-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 129189998) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is (2-cyclohexyl-2-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(2-cyclohexyl-2-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID129189998
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name(2-cyclohexyl-2-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OC1(C2CCCCC2)C2CC3CC(C2)CC1C3)C(C)(C)C
InChIInChI=1S/C28H48O2/c1-25(2,3)18-27(7,26(4,5)6)24(29)30-28(21-11-9-8-10-12-21)22-14-19-13-20(16-22)17-23(28)15-19/h19-23H,8-18H2,1-7H3
InChIKeyWHRXETYRCHOTTC-UHFFFAOYSA-N
XLogP7.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 57.79
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-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of (2-cyclohexyl-2-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate (CID 129189998) is (2-cyclohexyl-2-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for (2-cyclohexyl-2-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for (2-cyclohexyl-2-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OC1(C2CCCCC2)C2CC3CC(C2)CC1C3)C(C)(C)C.
What is the InChIKey of (2-cyclohexyl-2-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is WHRXETYRCHOTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2/c1-25(2,3)18-27(7,26(4,5)6)24(29)30-28(21-11-9-8-10-12-21)22-14-19-13-20(16-22)17-23(28)15-19/h19-23H,8-18H2,1-7H3.
What are the key properties of (2-cyclohexyl-2-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
(2-cyclohexyl-2-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 416.69 g/mol, XLogP of 7.79, 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-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 129189998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).