trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one

C13H22O — CID 134987535

IUPACtrans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
SMILESC=CC[C@@H]1CCC(=O)[C@H]1CCCCC
InChIInChI=1S/C13H22O/c1-3-5-6-8-12-11(7-4-2)9-10-13(12)14/h4,11-12H,2-3,5-10H2,1H3/t11-,12+/m1/s1
InChIKeyWFTVCLXUXBTOPH-NEPJUHHUSA-N
MW194.32 g/mol
LogP3.74
Rot. Bonds6

About trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one

trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one (PubChem CID 134987535) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
PubChem CID134987535
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Nametrans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
SMILESC=CC[C@@H]1CCC(=O)[C@H]1CCCCC
InChIInChI=1S/C13H22O/c1-3-5-6-8-12-11(7-4-2)9-10-13(12)14/h4,11-12H,2-3,5-10H2,1H3/t11-,12+/m1/s1
InChIKeyWFTVCLXUXBTOPH-NEPJUHHUSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-(2R,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
CID 101144207
trans-(2R,3S)-2-hexa-3,5-dienyl-3-pentylcyclopentan-1-one
CID 57173392
ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
CID 90787158
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 54471337
ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
CID 154944035
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
methyl 2-[(1S,2S)-2-butyl-3-oxocyclopentyl]acetate
CID 154944016
3-oxo-2-pentylcyclopentane-1-carboxylate
CID 21443730
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one?
The IUPAC name of trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one (CID 134987535) is trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one.
What is the SMILES notation for trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one?
The canonical SMILES for trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one is C=CC[C@@H]1CCC(=O)[C@H]1CCCCC.
What is the InChIKey of trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one?
The InChIKey is WFTVCLXUXBTOPH-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H22O/c1-3-5-6-8-12-11(7-4-2)9-10-13(12)14/h4,11-12H,2-3,5-10H2,1H3/t11-,12+/m1/s1.
What are the key properties of trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one?
trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one is sourced from PubChem (CID 134987535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).