tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate

C13H20O3 — CID 150057863

IUPACtert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate
SMILESCC1C=C[C@H](CC(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C13H20O3/c1-9-5-6-10(7-11(9)14)8-12(15)16-13(2,3)4/h5-6,9-10H,7-8H2,1-4H3/t9?,10-/m0/s1
InChIKeyDMRIVXVEWCOEPE-AXDSSHIGSA-N
MW224.30 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate

tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate (PubChem CID 150057863) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate
PubChem CID150057863
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nametert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate
SMILESCC1C=C[C@H](CC(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C13H20O3/c1-9-5-6-10(7-11(9)14)8-12(15)16-13(2,3)4/h5-6,9-10H,7-8H2,1-4H3/t9?,10-/m0/s1
InChIKeyDMRIVXVEWCOEPE-AXDSSHIGSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate (CID 150057863) is tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate is CC1C=C[C@H](CC(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate?
The InChIKey is DMRIVXVEWCOEPE-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-5-6-10(7-11(9)14)8-12(15)16-13(2,3)4/h5-6,9-10H,7-8H2,1-4H3/t9?,10-/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate?
tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate has a molecular weight of 224.30 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S)-4-methyl-5-oxocyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 150057863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).