[(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate

C12H20O3 — CID 15375852

IUPAC[(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate
SMILESCC(=O)O[C@H]1CC(C)(C)[C@](C)(C(C)=O)C1
InChIInChI=1S/C12H20O3/c1-8(13)12(5)7-10(15-9(2)14)6-11(12,3)4/h10H,6-7H2,1-5H3/t10-,12-/m0/s1
InChIKeyWSBPWOXDDDHLLA-JQWIXIFHSA-N
MW212.29 g/mol
LogP2.33
Rot. Bonds2

About [(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate

[(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate (PubChem CID 15375852) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate
PubChem CID15375852
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate
SMILESCC(=O)O[C@H]1CC(C)(C)[C@](C)(C(C)=O)C1
InChIInChI=1S/C12H20O3/c1-8(13)12(5)7-10(15-9(2)14)6-11(12,3)4/h10H,6-7H2,1-5H3/t10-,12-/m0/s1
InChIKeyWSBPWOXDDDHLLA-JQWIXIFHSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate
CID 10614027
[(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 15375850
(1,2,2-trimethylpiperidin-4-yl) acetate
CID 163597402
1,2,2,4,6,6-hexamethylpiperidine;(1,2,2,6,6-pentamethylpiperidin-4-yl) acetate
CID 158360818
(1-acetyloxy-2,2,6,6-tetramethylpiperidin-4-yl) acetate
CID 708860
(3-hydroxy-3,5,5-trimethylcyclohexyl) acetate
CID 143263923
[1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 101287970
(2,2,6,6-tetramethyl-1-propan-2-yloxypiperidin-4-yl) acetate
CID 89097628
(6-acetyloxycyclodecyl) acetate
CID 539578
but-2-enedioic acid;bis((1-ethoxy-2,2,6,6-tetramethylpiperidin-4-yl) acetate)
CID 173111319
(2,2,6,6-tetramethyl-1-prop-2-enoxypiperidin-4-yl) acetate
CID 101373916
(4-acetyloxy-2,2,6,6-tetramethylpiperidin-1-yl) octadecanoate
CID 20792531

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate?
The IUPAC name of [(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate (CID 15375852) is [(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate.
What is the SMILES notation for [(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate?
The canonical SMILES for [(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate is CC(=O)O[C@H]1CC(C)(C)[C@](C)(C(C)=O)C1.
What is the InChIKey of [(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate?
The InChIKey is WSBPWOXDDDHLLA-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(13)12(5)7-10(15-9(2)14)6-11(12,3)4/h10H,6-7H2,1-5H3/t10-,12-/m0/s1.
What are the key properties of [(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate?
[(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate is sourced from PubChem (CID 15375852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).