[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate

C14H22O3 — CID 21118360

IUPAC[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C14H22O3/c1-9(15)7-12(16)17-11-8-10-5-6-14(11,4)13(10,2)3/h10-11H,5-8H2,1-4H3/t10-,11-,14+/m1/s1
InChIKeyRGHAHCRVPZUAPH-GYSYKLTISA-N
MW238.33 g/mol
LogP2.72
Rot. Bonds3

About [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate

[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate (PubChem CID 21118360) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate.

Molecular Properties

Compound Name[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate
PubChem CID21118360
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C14H22O3/c1-9(15)7-12(16)17-11-8-10-5-6-14(11,4)13(10,2)3/h10-11H,5-8H2,1-4H3/t10-,11-,14+/m1/s1
InChIKeyRGHAHCRVPZUAPH-GYSYKLTISA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate?
The IUPAC name of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate (CID 21118360) is [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate.
What is the SMILES notation for [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate?
The canonical SMILES for [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate is CC(=O)CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate?
The InChIKey is RGHAHCRVPZUAPH-GYSYKLTISA-N. The full InChI is InChI=1S/C14H22O3/c1-9(15)7-12(16)17-11-8-10-5-6-14(11,4)13(10,2)3/h10-11H,5-8H2,1-4H3/t10-,11-,14+/m1/s1.
What are the key properties of [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate?
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate has a molecular weight of 238.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-oxobutanoate is sourced from PubChem (CID 21118360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).