trans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one

C13H24O3 — CID 131845461

IUPACtrans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one
SMILESCOC(C[C@H]1C(=O)CC[C@H]1C(C)(C)C)OC
InChIInChI=1S/C13H24O3/c1-13(2,3)10-6-7-11(14)9(10)8-12(15-4)16-5/h9-10,12H,6-8H2,1-5H3/t9-,10-/m1/s1
InChIKeyYZLGHIFKUMIQTM-NXEZZACHSA-N
MW228.33 g/mol
LogP2.64
Rot. Bonds4

About trans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one

trans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one (PubChem CID 131845461) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is trans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one
PubChem CID131845461
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nametrans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one
SMILESCOC(C[C@H]1C(=O)CC[C@H]1C(C)(C)C)OC
InChIInChI=1S/C13H24O3/c1-13(2,3)10-6-7-11(14)9(10)8-12(15-4)16-5/h9-10,12H,6-8H2,1-5H3/t9-,10-/m1/s1
InChIKeyYZLGHIFKUMIQTM-NXEZZACHSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethoxyethyl)-3-(4-methylphenyl)cyclohexan-1-one
CID 10731188
2-(3,3-dimethoxypropyl)cyclobutan-1-one;propane-2,2-diol
CID 155737505
(1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one
CID 165351609
2-[2-(2,2-dimethoxyethyl)-1-methyl-3-oxocyclopentyl]-2-methylpropanedioic acid
CID 67423895
methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate
CID 165491344
2,2-dimethyl-3-[(1S,2R)-2-methyl-5-oxocyclopentyl]propanal
CID 10241447
3-(2-hydroxy-2-methoxyethyl)-2-[(Z)-pent-2-enyl]cyclopentan-1-one
CID 155337012
2-methyl-2-(3-oxo-2-pentylcyclopentyl)propanedioic acid
CID 172723721
methyl 2-tert-butyl-6-oxocyclohexane-1-carboxylate
CID 15934054
5-amino-3-cyclopropyl-4-(2,2-dimethoxyethyl)-4H-imidazol-2-one
CID 79960269
cis-methyl (1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate
CID 175518754
3-(2,2-dimethoxyethylamino)cyclopent-2-en-1-one
CID 107390055

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one (CID 131845461) is trans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one is COC(C[C@H]1C(=O)CC[C@H]1C(C)(C)C)OC.
What is the InChIKey of trans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one?
The InChIKey is YZLGHIFKUMIQTM-NXEZZACHSA-N. The full InChI is InChI=1S/C13H24O3/c1-13(2,3)10-6-7-11(14)9(10)8-12(15-4)16-5/h9-10,12H,6-8H2,1-5H3/t9-,10-/m1/s1.
What are the key properties of trans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one?
trans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one has a molecular weight of 228.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-3-tert-butyl-2-(2,2-dimethoxyethyl)cyclopentan-1-one is sourced from PubChem (CID 131845461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).