[2-(2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2-methylbutanoate

C16H28O3 — CID 20829662

IUPAC[2-(2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2-methylbutanoate
SMILESCCC(C)(O)C(=O)OC1(CC(C)C)CC2CCC1C2
InChIInChI=1S/C16H28O3/c1-5-15(4,18)14(17)19-16(9-11(2)3)10-12-6-7-13(16)8-12/h11-13,18H,5-10H2,1-4H3
InChIKeyYMNYRUQCKOESQS-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.30
Rot. Bonds5

About [2-(2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2-methylbutanoate

[2-(2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2-methylbutanoate (PubChem CID 20829662) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is [2-(2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[2-(2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2-methylbutanoate
PubChem CID20829662
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name[2-(2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2-methylbutanoate
SMILESCCC(C)(O)C(=O)OC1(CC(C)C)CC2CCC1C2
InChIInChI=1S/C16H28O3/c1-5-15(4,18)14(17)19-16(9-11(2)3)10-12-6-7-13(16)8-12/h11-13,18H,5-10H2,1-4H3
InChIKeyYMNYRUQCKOESQS-UHFFFAOYSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2-methylbutanoate?
The IUPAC name of [2-(2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2-methylbutanoate (CID 20829662) is [2-(2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2-methylbutanoate.
What is the SMILES notation for [2-(2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2-methylbutanoate?
The canonical SMILES for [2-(2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2-methylbutanoate is CCC(C)(O)C(=O)OC1(CC(C)C)CC2CCC1C2.
What is the InChIKey of [2-(2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2-methylbutanoate?
The InChIKey is YMNYRUQCKOESQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-5-15(4,18)14(17)19-16(9-11(2)3)10-12-6-7-13(16)8-12/h11-13,18H,5-10H2,1-4H3.
What are the key properties of [2-(2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2-methylbutanoate?
[2-(2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2-methylbutanoate has a molecular weight of 268.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2-methylbutanoate is sourced from PubChem (CID 20829662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).