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

C13H20O3 — CID 14084988

IUPACmethyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCOC(=O)C[C@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C13H20O3/c1-12(2)9-5-6-13(12,3)11(15)8(9)7-10(14)16-4/h8-9H,5-7H2,1-4H3/t8-,9-,13+/m1/s1
InChIKeyWHYSLOGCGQAEHL-KKFJDGPESA-N
MW224.30 g/mol
LogP2.19
Rot. Bonds2

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

methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 14084988) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID14084988
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCOC(=O)C[C@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C
InChIInChI=1S/C13H20O3/c1-12(2)9-5-6-13(12,3)11(15)8(9)7-10(14)16-4/h8-9H,5-7H2,1-4H3/t8-,9-,13+/m1/s1
InChIKeyWHYSLOGCGQAEHL-KKFJDGPESA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate (CID 14084988) is methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate is COC(=O)C[C@H]1C(=O)[C@]2(C)CC[C@H]1C2(C)C.
What is the InChIKey of methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is WHYSLOGCGQAEHL-KKFJDGPESA-N. The full InChI is InChI=1S/C13H20O3/c1-12(2)9-5-6-13(12,3)11(15)8(9)7-10(14)16-4/h8-9H,5-7H2,1-4H3/t8-,9-,13+/m1/s1.
What are the key properties of methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate?
methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 224.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 14084988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).