trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one

C9H14O2 — CID 13407452

IUPACtrans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one
SMILESC=CC[C@]1(C)C(=O)CC[C@H]1O
InChIInChI=1S/C9H14O2/c1-3-6-9(2)7(10)4-5-8(9)11/h3,7,10H,1,4-6H2,2H3/t7-,9+/m1/s1
InChIKeyDKKOSAKIPMMIFY-APPZFPTMSA-N
MW154.21 g/mol
LogP1.29
Rot. Bonds2

About trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one

trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one (PubChem CID 13407452) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one
PubChem CID13407452
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Nametrans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one
SMILESC=CC[C@]1(C)C(=O)CC[C@H]1O
InChIInChI=1S/C9H14O2/c1-3-6-9(2)7(10)4-5-8(9)11/h3,7,10H,1,4-6H2,2H3/t7-,9+/m1/s1
InChIKeyDKKOSAKIPMMIFY-APPZFPTMSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one?
The IUPAC name of trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one (CID 13407452) is trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one.
What is the SMILES notation for trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one?
The canonical SMILES for trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one is C=CC[C@]1(C)C(=O)CC[C@H]1O.
What is the InChIKey of trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one?
The InChIKey is DKKOSAKIPMMIFY-APPZFPTMSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-6-9(2)7(10)4-5-8(9)11/h3,7,10H,1,4-6H2,2H3/t7-,9+/m1/s1.
What are the key properties of trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one?
trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one has a molecular weight of 154.21 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylcyclopentan-1-one is sourced from PubChem (CID 13407452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).