[(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate

C12H22O2 — CID 67458091

IUPAC[(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate
SMILESCCC(=O)O[C@@H]1CC(C)(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C12H22O2/c1-6-11(13)14-10-7-12(4,5)9(3)8(10)2/h8-10H,6-7H2,1-5H3/t8-,9+,10-/m1/s1
InChIKeyJWBMAOKYRHPKCA-KXUCPTDWSA-N
MW198.31 g/mol
LogP3.01
Rot. Bonds2

About [(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate

[(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate (PubChem CID 67458091) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate.

Molecular Properties

Compound Name[(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate
PubChem CID67458091
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate
SMILESCCC(=O)O[C@@H]1CC(C)(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C12H22O2/c1-6-11(13)14-10-7-12(4,5)9(3)8(10)2/h8-10H,6-7H2,1-5H3/t8-,9+,10-/m1/s1
InChIKeyJWBMAOKYRHPKCA-KXUCPTDWSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate?
The IUPAC name of [(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate (CID 67458091) is [(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate.
What is the SMILES notation for [(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate?
The canonical SMILES for [(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate is CCC(=O)O[C@@H]1CC(C)(C)[C@@H](C)[C@H]1C.
What is the InChIKey of [(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate?
The InChIKey is JWBMAOKYRHPKCA-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-11(13)14-10-7-12(4,5)9(3)8(10)2/h8-10H,6-7H2,1-5H3/t8-,9+,10-/m1/s1.
What are the key properties of [(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate?
[(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate has a molecular weight of 198.31 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-2,3,4,4-tetramethylcyclopentyl] propanoate is sourced from PubChem (CID 67458091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).