3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H24O5 — CID 123604852

IUPAC3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)CC(C)(C)OC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C15H24O5/c1-8(2)7-15(3,4)20-14(18)12-10-6-5-9(19-10)11(12)13(16)17/h8-12H,5-7H2,1-4H3,(H,16,17)
InChIKeyKNJSDLQHQQVEFY-UHFFFAOYSA-N
MW284.35 g/mol
LogP2.23
Rot. Bonds5

About 3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 123604852) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID123604852
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)CC(C)(C)OC(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C15H24O5/c1-8(2)7-15(3,4)20-14(18)12-10-6-5-9(19-10)11(12)13(16)17/h8-12H,5-7H2,1-4H3,(H,16,17)
InChIKeyKNJSDLQHQQVEFY-UHFFFAOYSA-N
XLogP2.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 123604852) is 3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)CC(C)(C)OC(=O)C1C2CCC(O2)C1C(=O)O.
What is the InChIKey of 3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KNJSDLQHQQVEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-8(2)7-15(3,4)20-14(18)12-10-6-5-9(19-10)11(12)13(16)17/h8-12H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 284.35 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylpentan-2-yloxycarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 123604852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).