tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate

C14H22O3 — CID 134167906

IUPACtert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate
SMILESC=C1C(CC=O)CC[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C14H22O3/c1-10-11(7-8-15)5-6-12(10)9-13(16)17-14(2,3)4/h8,11-12H,1,5-7,9H2,2-4H3/t11?,12-/m0/s1
InChIKeyQYAVHVZXGNOBNW-KIYNQFGBSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds4

About tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate

tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate (PubChem CID 134167906) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate
PubChem CID134167906
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nametert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate
SMILESC=C1C(CC=O)CC[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C14H22O3/c1-10-11(7-8-15)5-6-12(10)9-13(16)17-14(2,3)4/h8,11-12H,1,5-7,9H2,2-4H3/t11?,12-/m0/s1
InChIKeyQYAVHVZXGNOBNW-KIYNQFGBSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate?
The IUPAC name of tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate (CID 134167906) is tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate is C=C1C(CC=O)CC[C@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate?
The InChIKey is QYAVHVZXGNOBNW-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H22O3/c1-10-11(7-8-15)5-6-12(10)9-13(16)17-14(2,3)4/h8,11-12H,1,5-7,9H2,2-4H3/t11?,12-/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate?
tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate has a molecular weight of 238.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-2-methylidene-3-(2-oxoethyl)cyclopentyl]acetate is sourced from PubChem (CID 134167906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).