(2-methyl-2-adamantyl) 2,3-dimethylbutanoate

C17H28O2 — CID 20756287

IUPAC(2-methyl-2-adamantyl) 2,3-dimethylbutanoate
SMILESCC(C)C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H28O2/c1-10(2)11(3)16(18)19-17(4)14-6-12-5-13(8-14)9-15(17)7-12/h10-15H,5-9H2,1-4H3
InChIKeyOFDOKUOGSPYSMR-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.04
Rot. Bonds3

About (2-methyl-2-adamantyl) 2,3-dimethylbutanoate

(2-methyl-2-adamantyl) 2,3-dimethylbutanoate (PubChem CID 20756287) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2,3-dimethylbutanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2,3-dimethylbutanoate
PubChem CID20756287
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(2-methyl-2-adamantyl) 2,3-dimethylbutanoate
SMILESCC(C)C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H28O2/c1-10(2)11(3)16(18)19-17(4)14-6-12-5-13(8-14)9-15(17)7-12/h10-15H,5-9H2,1-4H3
InChIKeyOFDOKUOGSPYSMR-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.04
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) 2,3-dimethylbutanoate?
The IUPAC name of (2-methyl-2-adamantyl) 2,3-dimethylbutanoate (CID 20756287) is (2-methyl-2-adamantyl) 2,3-dimethylbutanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2,3-dimethylbutanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2,3-dimethylbutanoate is CC(C)C(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2,3-dimethylbutanoate?
The InChIKey is OFDOKUOGSPYSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-10(2)11(3)16(18)19-17(4)14-6-12-5-13(8-14)9-15(17)7-12/h10-15H,5-9H2,1-4H3.
What are the key properties of (2-methyl-2-adamantyl) 2,3-dimethylbutanoate?
(2-methyl-2-adamantyl) 2,3-dimethylbutanoate has a molecular weight of 264.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2,3-dimethylbutanoate is sourced from PubChem (CID 20756287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).