[2-oxo-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate

C12H18O3 — CID 58241304

IUPAC[2-oxo-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate
SMILESCC(=O)OCC(=O)C1=CC[C@@H](C)C1(C)C
InChIInChI=1S/C12H18O3/c1-8-5-6-10(12(8,3)4)11(14)7-15-9(2)13/h6,8H,5,7H2,1-4H3/t8-/m1/s1
InChIKeyQLPPMOZVXGITAN-MRVPVSSYSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds3

About [2-oxo-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate

[2-oxo-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate (PubChem CID 58241304) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [2-oxo-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate
PubChem CID58241304
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[2-oxo-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate
SMILESCC(=O)OCC(=O)C1=CC[C@@H](C)C1(C)C
InChIInChI=1S/C12H18O3/c1-8-5-6-10(12(8,3)4)11(14)7-15-9(2)13/h6,8H,5,7H2,1-4H3/t8-/m1/s1
InChIKeyQLPPMOZVXGITAN-MRVPVSSYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate?
The IUPAC name of [2-oxo-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate (CID 58241304) is [2-oxo-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate.
What is the SMILES notation for [2-oxo-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate?
The canonical SMILES for [2-oxo-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate is CC(=O)OCC(=O)C1=CC[C@@H](C)C1(C)C.
What is the InChIKey of [2-oxo-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate?
The InChIKey is QLPPMOZVXGITAN-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-5-6-10(12(8,3)4)11(14)7-15-9(2)13/h6,8H,5,7H2,1-4H3/t8-/m1/s1.
What are the key properties of [2-oxo-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate?
[2-oxo-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4R)-4,5,5-trimethylcyclopenten-1-yl]ethyl] acetate is sourced from PubChem (CID 58241304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).