tert-butyl 2-[(1S)-2-oxo-3-prop-2-enylcycloheptyl]acetate

C16H26O3 — CID 134167895

IUPACtert-butyl 2-[(1S)-2-oxo-3-prop-2-enylcycloheptyl]acetate
SMILESC=CCC1CCCC[C@@H](CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H26O3/c1-5-8-12-9-6-7-10-13(15(12)18)11-14(17)19-16(2,3)4/h5,12-13H,1,6-11H2,2-4H3/t12?,13-/m0/s1
InChIKeyXKBZYZUAVBBATL-ABLWVSNPSA-N
MW266.38 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl 2-[(1S)-2-oxo-3-prop-2-enylcycloheptyl]acetate

tert-butyl 2-[(1S)-2-oxo-3-prop-2-enylcycloheptyl]acetate (PubChem CID 134167895) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is tert-butyl 2-[(1S)-2-oxo-3-prop-2-enylcycloheptyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S)-2-oxo-3-prop-2-enylcycloheptyl]acetate
PubChem CID134167895
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nametert-butyl 2-[(1S)-2-oxo-3-prop-2-enylcycloheptyl]acetate
SMILESC=CCC1CCCC[C@@H](CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H26O3/c1-5-8-12-9-6-7-10-13(15(12)18)11-14(17)19-16(2,3)4/h5,12-13H,1,6-11H2,2-4H3/t12?,13-/m0/s1
InChIKeyXKBZYZUAVBBATL-ABLWVSNPSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.67
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)-2-oxo-3-prop-2-enylcycloheptyl]acetate?
The IUPAC name of tert-butyl 2-[(1S)-2-oxo-3-prop-2-enylcycloheptyl]acetate (CID 134167895) is tert-butyl 2-[(1S)-2-oxo-3-prop-2-enylcycloheptyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S)-2-oxo-3-prop-2-enylcycloheptyl]acetate?
The canonical SMILES for tert-butyl 2-[(1S)-2-oxo-3-prop-2-enylcycloheptyl]acetate is C=CCC1CCCC[C@@H](CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[(1S)-2-oxo-3-prop-2-enylcycloheptyl]acetate?
The InChIKey is XKBZYZUAVBBATL-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-8-12-9-6-7-10-13(15(12)18)11-14(17)19-16(2,3)4/h5,12-13H,1,6-11H2,2-4H3/t12?,13-/m0/s1.
What are the key properties of tert-butyl 2-[(1S)-2-oxo-3-prop-2-enylcycloheptyl]acetate?
tert-butyl 2-[(1S)-2-oxo-3-prop-2-enylcycloheptyl]acetate has a molecular weight of 266.38 g/mol, XLogP of 3.67, 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-oxo-3-prop-2-enylcycloheptyl]acetate is sourced from PubChem (CID 134167895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).