3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid

C19H28O6 — CID 89457571

IUPAC3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C19H28O6/c1-4-17(2,3)16(23)24-10-14(20)25-19-8-12-5-13(9-19)7-18(6-12,11-19)15(21)22/h12-13H,4-11H2,1-3H3,(H,21,22)
InChIKeyBQDUOUHJXOHDAZ-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.93
Rot. Bonds6

About 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid

3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid (PubChem CID 89457571) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid
PubChem CID89457571
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCC(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2
InChIInChI=1S/C19H28O6/c1-4-17(2,3)16(23)24-10-14(20)25-19-8-12-5-13(9-19)7-18(6-12,11-19)15(21)22/h12-13H,4-11H2,1-3H3,(H,21,22)
InChIKeyBQDUOUHJXOHDAZ-UHFFFAOYSA-N
XLogP2.93
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid?
The IUPAC name of 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid (CID 89457571) is 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid?
The canonical SMILES for 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid is CCC(C)(C)C(=O)OCC(=O)OC12CC3CC(C1)CC(C(=O)O)(C3)C2.
What is the InChIKey of 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid?
The InChIKey is BQDUOUHJXOHDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-4-17(2,3)16(23)24-10-14(20)25-19-8-12-5-13(9-19)7-18(6-12,11-19)15(21)22/h12-13H,4-11H2,1-3H3,(H,21,22).
What are the key properties of 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid?
3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyadamantane-1-carboxylic acid is sourced from PubChem (CID 89457571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).