tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate

C13H22O3 — CID 58443781

IUPACtert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate
SMILESC=CC(=O)[C@H](CC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H22O3/c1-7-11(14)10(9(2)3)8-12(15)16-13(4,5)6/h7,9-10H,1,8H2,2-6H3/t10-/m1/s1
InChIKeyXXGWSVTXOCRTAM-SNVBAGLBSA-N
MW226.32 g/mol
LogP2.75
Rot. Bonds5

About tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate

tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate (PubChem CID 58443781) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate.

Molecular Properties

Compound Nametert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate
PubChem CID58443781
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate
SMILESC=CC(=O)[C@H](CC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C13H22O3/c1-7-11(14)10(9(2)3)8-12(15)16-13(4,5)6/h7,9-10H,1,8H2,2-6H3/t10-/m1/s1
InChIKeyXXGWSVTXOCRTAM-SNVBAGLBSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate?
The IUPAC name of tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate (CID 58443781) is tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate.
What is the SMILES notation for tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate?
The canonical SMILES for tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate is C=CC(=O)[C@H](CC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate?
The InChIKey is XXGWSVTXOCRTAM-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22O3/c1-7-11(14)10(9(2)3)8-12(15)16-13(4,5)6/h7,9-10H,1,8H2,2-6H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate?
tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-oxo-3-propan-2-ylhex-5-enoate is sourced from PubChem (CID 58443781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).