trans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one

C9H14O2 — CID 91694790

IUPACtrans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one
SMILESCCC(=O)[C@H]1CCC(=O)[C@H]1C
InChIInChI=1S/C9H14O2/c1-3-8(10)7-4-5-9(11)6(7)2/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyLCXHUOTYIHWXFV-BQBZGAKWSA-N
MW154.21 g/mol
LogP1.58
Rot. Bonds2

About trans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one

trans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one (PubChem CID 91694790) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is trans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one
PubChem CID91694790
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nametrans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one
SMILESCCC(=O)[C@H]1CCC(=O)[C@H]1C
InChIInChI=1S/C9H14O2/c1-3-8(10)7-4-5-9(11)6(7)2/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyLCXHUOTYIHWXFV-BQBZGAKWSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one?
The IUPAC name of trans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one (CID 91694790) is trans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one.
What is the SMILES notation for trans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one?
The canonical SMILES for trans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one is CCC(=O)[C@H]1CCC(=O)[C@H]1C.
What is the InChIKey of trans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one?
The InChIKey is LCXHUOTYIHWXFV-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-8(10)7-4-5-9(11)6(7)2/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of trans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one?
trans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-2-methyl-3-propanoylcyclopentan-1-one is sourced from PubChem (CID 91694790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).