trans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one

C9H16O3 — CID 10511394

IUPACtrans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one
SMILESCCO[C@H]1CCC(=O)[C@]1(C)OC
InChIInChI=1S/C9H16O3/c1-4-12-8-6-5-7(10)9(8,2)11-3/h8H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyKRNJAAGZYNELEK-IUCAKERBSA-N
MW172.22 g/mol
LogP1.16
Rot. Bonds3

About trans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one

trans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one (PubChem CID 10511394) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is trans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one
PubChem CID10511394
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nametrans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one
SMILESCCO[C@H]1CCC(=O)[C@]1(C)OC
InChIInChI=1S/C9H16O3/c1-4-12-8-6-5-7(10)9(8,2)11-3/h8H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyKRNJAAGZYNELEK-IUCAKERBSA-N
XLogP1.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one?
The IUPAC name of trans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one (CID 10511394) is trans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one.
What is the SMILES notation for trans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one?
The canonical SMILES for trans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one is CCO[C@H]1CCC(=O)[C@]1(C)OC.
What is the InChIKey of trans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one?
The InChIKey is KRNJAAGZYNELEK-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-12-8-6-5-7(10)9(8,2)11-3/h8H,4-6H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of trans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one?
trans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one has a molecular weight of 172.22 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-3-ethoxy-2-methoxy-2-methylcyclopentan-1-one is sourced from PubChem (CID 10511394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).