tert-butyl (E,2S)-2-benzyl-2-cyano-6,6-dimethyl-5-oxohept-3-enoate

C21H27NO3 — CID 102082983

IUPACtert-butyl (E,2S)-2-benzyl-2-cyano-6,6-dimethyl-5-oxohept-3-enoate
SMILESCC(C)(C)OC(=O)[C@](C#N)(/C=C/C(=O)C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C21H27NO3/c1-19(2,3)17(23)12-13-21(15-22,18(24)25-20(4,5)6)14-16-10-8-7-9-11-16/h7-13H,14H2,1-6H3/b13-12+/t21-/m1/s1
InChIKeyWRVORNGINXYDSY-JNCYCUAHSA-N
MW341.45 g/mol
LogP4.25
Rot. Bonds5

About tert-butyl (E,2S)-2-benzyl-2-cyano-6,6-dimethyl-5-oxohept-3-enoate

tert-butyl (E,2S)-2-benzyl-2-cyano-6,6-dimethyl-5-oxohept-3-enoate (PubChem CID 102082983) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl (E,2S)-2-benzyl-2-cyano-6,6-dimethyl-5-oxohept-3-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S)-2-benzyl-2-cyano-6,6-dimethyl-5-oxohept-3-enoate
PubChem CID102082983
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Nametert-butyl (E,2S)-2-benzyl-2-cyano-6,6-dimethyl-5-oxohept-3-enoate
SMILESCC(C)(C)OC(=O)[C@](C#N)(/C=C/C(=O)C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C21H27NO3/c1-19(2,3)17(23)12-13-21(15-22,18(24)25-20(4,5)6)14-16-10-8-7-9-11-16/h7-13H,14H2,1-6H3/b13-12+/t21-/m1/s1
InChIKeyWRVORNGINXYDSY-JNCYCUAHSA-N
XLogP4.25
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E,2S)-2-benzyl-2-cyano-6,6-dimethyl-5-oxohept-3-enoate?
The IUPAC name of tert-butyl (E,2S)-2-benzyl-2-cyano-6,6-dimethyl-5-oxohept-3-enoate (CID 102082983) is tert-butyl (E,2S)-2-benzyl-2-cyano-6,6-dimethyl-5-oxohept-3-enoate.
What is the SMILES notation for tert-butyl (E,2S)-2-benzyl-2-cyano-6,6-dimethyl-5-oxohept-3-enoate?
The canonical SMILES for tert-butyl (E,2S)-2-benzyl-2-cyano-6,6-dimethyl-5-oxohept-3-enoate is CC(C)(C)OC(=O)[C@](C#N)(/C=C/C(=O)C(C)(C)C)Cc1ccccc1.
What is the InChIKey of tert-butyl (E,2S)-2-benzyl-2-cyano-6,6-dimethyl-5-oxohept-3-enoate?
The InChIKey is WRVORNGINXYDSY-JNCYCUAHSA-N. The full InChI is InChI=1S/C21H27NO3/c1-19(2,3)17(23)12-13-21(15-22,18(24)25-20(4,5)6)14-16-10-8-7-9-11-16/h7-13H,14H2,1-6H3/b13-12+/t21-/m1/s1.
What are the key properties of tert-butyl (E,2S)-2-benzyl-2-cyano-6,6-dimethyl-5-oxohept-3-enoate?
tert-butyl (E,2S)-2-benzyl-2-cyano-6,6-dimethyl-5-oxohept-3-enoate has a molecular weight of 341.45 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S)-2-benzyl-2-cyano-6,6-dimethyl-5-oxohept-3-enoate is sourced from PubChem (CID 102082983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).