tert-butyl (E,2S)-2-benzyl-2-cyano-7,7-dimethyl-5-oxooct-3-enoate

C22H29NO3 — CID 102082973

IUPACtert-butyl (E,2S)-2-benzyl-2-cyano-7,7-dimethyl-5-oxooct-3-enoate
SMILESCC(C)(C)CC(=O)/C=C/[C@](C#N)(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO3/c1-20(2,3)15-18(24)12-13-22(16-23,19(25)26-21(4,5)6)14-17-10-8-7-9-11-17/h7-13H,14-15H2,1-6H3/b13-12+/t22-/m1/s1
InChIKeyOBYGWVZLMNHHFQ-CHHLAKQQSA-N
MW355.48 g/mol
LogP4.64
Rot. Bonds6

About tert-butyl (E,2S)-2-benzyl-2-cyano-7,7-dimethyl-5-oxooct-3-enoate

tert-butyl (E,2S)-2-benzyl-2-cyano-7,7-dimethyl-5-oxooct-3-enoate (PubChem CID 102082973) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl (E,2S)-2-benzyl-2-cyano-7,7-dimethyl-5-oxooct-3-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S)-2-benzyl-2-cyano-7,7-dimethyl-5-oxooct-3-enoate
PubChem CID102082973
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Nametert-butyl (E,2S)-2-benzyl-2-cyano-7,7-dimethyl-5-oxooct-3-enoate
SMILESCC(C)(C)CC(=O)/C=C/[C@](C#N)(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO3/c1-20(2,3)15-18(24)12-13-22(16-23,19(25)26-21(4,5)6)14-17-10-8-7-9-11-17/h7-13H,14-15H2,1-6H3/b13-12+/t22-/m1/s1
InChIKeyOBYGWVZLMNHHFQ-CHHLAKQQSA-N
XLogP4.64
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.64
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-7,7-dimethyl-5-oxooct-3-enoate?
The IUPAC name of tert-butyl (E,2S)-2-benzyl-2-cyano-7,7-dimethyl-5-oxooct-3-enoate (CID 102082973) is tert-butyl (E,2S)-2-benzyl-2-cyano-7,7-dimethyl-5-oxooct-3-enoate.
What is the SMILES notation for tert-butyl (E,2S)-2-benzyl-2-cyano-7,7-dimethyl-5-oxooct-3-enoate?
The canonical SMILES for tert-butyl (E,2S)-2-benzyl-2-cyano-7,7-dimethyl-5-oxooct-3-enoate is CC(C)(C)CC(=O)/C=C/[C@](C#N)(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,2S)-2-benzyl-2-cyano-7,7-dimethyl-5-oxooct-3-enoate?
The InChIKey is OBYGWVZLMNHHFQ-CHHLAKQQSA-N. The full InChI is InChI=1S/C22H29NO3/c1-20(2,3)15-18(24)12-13-22(16-23,19(25)26-21(4,5)6)14-17-10-8-7-9-11-17/h7-13H,14-15H2,1-6H3/b13-12+/t22-/m1/s1.
What are the key properties of tert-butyl (E,2S)-2-benzyl-2-cyano-7,7-dimethyl-5-oxooct-3-enoate?
tert-butyl (E,2S)-2-benzyl-2-cyano-7,7-dimethyl-5-oxooct-3-enoate has a molecular weight of 355.48 g/mol, XLogP of 4.64, 6 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-7,7-dimethyl-5-oxooct-3-enoate is sourced from PubChem (CID 102082973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).