tert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate

C14H20O3 — CID 122443653

IUPACtert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate
SMILESC#CCC1CCC(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H20O3/c1-5-6-10-7-8-11(13(10)16)9-12(15)17-14(2,3)4/h1,10-11H,6-9H2,2-4H3
InChIKeyDOQOAHKJGDLKLJ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.34
Rot. Bonds3

About tert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate

tert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate (PubChem CID 122443653) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate
PubChem CID122443653
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nametert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate
SMILESC#CCC1CCC(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H20O3/c1-5-6-10-7-8-11(13(10)16)9-12(15)17-14(2,3)4/h1,10-11H,6-9H2,2-4H3
InChIKeyDOQOAHKJGDLKLJ-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(3-methyl-2,4-dioxocyclohexyl)acetate
CID 23253643
tert-butyl 2-(2,3-dioxocyclopentyl)acetate
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tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate
CID 58127117
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CID 10880330
tert-butyl 2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]acetate
CID 163782535
tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate
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prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 164579703
tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate
CID 141145832
tert-butyl 3-[1-methyl-7-oxo-8-(2-oxobutyl)-azacyclododec-6-yl]propanoate
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CID 67334474

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate?
The IUPAC name of tert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate (CID 122443653) is tert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate.
What is the SMILES notation for tert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate?
The canonical SMILES for tert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate is C#CCC1CCC(CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate?
The InChIKey is DOQOAHKJGDLKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-6-10-7-8-11(13(10)16)9-12(15)17-14(2,3)4/h1,10-11H,6-9H2,2-4H3.
What are the key properties of tert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate?
tert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate has a molecular weight of 236.31 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate is sourced from PubChem (CID 122443653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).