tert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate

C17H30O3 — CID 102130667

IUPACtert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate
SMILESCCCCC[C@@H]1CCC(=O)[C@@]1(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H30O3/c1-6-7-8-9-13-10-11-14(18)17(13,5)12-15(19)20-16(2,3)4/h13H,6-12H2,1-5H3/t13-,17+/m1/s1
InChIKeyBBORGGWJIBAVGE-DYVFJYSZSA-N
MW282.42 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate

tert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate (PubChem CID 102130667) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate
PubChem CID102130667
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Nametert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate
SMILESCCCCC[C@@H]1CCC(=O)[C@@]1(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H30O3/c1-6-7-8-9-13-10-11-14(18)17(13,5)12-15(19)20-16(2,3)4/h13H,6-12H2,1-5H3/t13-,17+/m1/s1
InChIKeyBBORGGWJIBAVGE-DYVFJYSZSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate (CID 102130667) is tert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate is CCCCC[C@@H]1CCC(=O)[C@@]1(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate?
The InChIKey is BBORGGWJIBAVGE-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H30O3/c1-6-7-8-9-13-10-11-14(18)17(13,5)12-15(19)20-16(2,3)4/h13H,6-12H2,1-5H3/t13-,17+/m1/s1.
What are the key properties of tert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate?
tert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate has a molecular weight of 282.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5R)-1-methyl-2-oxo-5-pentylcyclopentyl]acetate is sourced from PubChem (CID 102130667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).