5-(2,2,3,3-tetramethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid

C16H26O4 — CID 20593710

IUPAC5-(2,2,3,3-tetramethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)C(C)(C)C(=O)OC1CC2CC1CC2C(=O)O
InChIInChI=1S/C16H26O4/c1-15(2,3)16(4,5)14(19)20-12-8-9-6-10(12)7-11(9)13(17)18/h9-12H,6-8H2,1-5H3,(H,17,18)
InChIKeyZGCJQMMFWCBTHO-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.10
Rot. Bonds3

About 5-(2,2,3,3-tetramethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid

5-(2,2,3,3-tetramethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 20593710) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 5-(2,2,3,3-tetramethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,2,3,3-tetramethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID20593710
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name5-(2,2,3,3-tetramethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)C(C)(C)C(=O)OC1CC2CC1CC2C(=O)O
InChIInChI=1S/C16H26O4/c1-15(2,3)16(4,5)14(19)20-12-8-9-6-10(12)7-11(9)13(17)18/h9-12H,6-8H2,1-5H3,(H,17,18)
InChIKeyZGCJQMMFWCBTHO-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,3,3-tetramethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-(2,2,3,3-tetramethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 20593710) is 5-(2,2,3,3-tetramethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-(2,2,3,3-tetramethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-(2,2,3,3-tetramethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)C(C)(C)C(=O)OC1CC2CC1CC2C(=O)O.
What is the InChIKey of 5-(2,2,3,3-tetramethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZGCJQMMFWCBTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-15(2,3)16(4,5)14(19)20-12-8-9-6-10(12)7-11(9)13(17)18/h9-12H,6-8H2,1-5H3,(H,17,18).
What are the key properties of 5-(2,2,3,3-tetramethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid?
5-(2,2,3,3-tetramethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,3,3-tetramethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 20593710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).