tert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate

C21H30O3 — CID 164682657

IUPACtert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate
SMILESCC(=O)[C@](C)(C/C=C/CCCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H30O3/c1-17(22)21(5,19(23)24-20(2,3)4)16-12-7-6-9-13-18-14-10-8-11-15-18/h7-8,10-12,14-15H,6,9,13,16H2,1-5H3/b12-7+/t21-/m0/s1
InChIKeyFQWGAQCKXSOZFB-SQEWALACSA-N
MW330.47 g/mol
LogP4.89
Rot. Bonds8

About tert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate

tert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate (PubChem CID 164682657) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate
PubChem CID164682657
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Nametert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate
SMILESCC(=O)[C@](C)(C/C=C/CCCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H30O3/c1-17(22)21(5,19(23)24-20(2,3)4)16-12-7-6-9-13-18-14-10-8-11-15-18/h7-8,10-12,14-15H,6,9,13,16H2,1-5H3/b12-7+/t21-/m0/s1
InChIKeyFQWGAQCKXSOZFB-SQEWALACSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate?
The IUPAC name of tert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate (CID 164682657) is tert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate.
What is the SMILES notation for tert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate?
The canonical SMILES for tert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate is CC(=O)[C@](C)(C/C=C/CCCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate?
The InChIKey is FQWGAQCKXSOZFB-SQEWALACSA-N. The full InChI is InChI=1S/C21H30O3/c1-17(22)21(5,19(23)24-20(2,3)4)16-12-7-6-9-13-18-14-10-8-11-15-18/h7-8,10-12,14-15H,6,9,13,16H2,1-5H3/b12-7+/t21-/m0/s1.
What are the key properties of tert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate?
tert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate has a molecular weight of 330.47 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S)-2-acetyl-2-methyl-8-phenyloct-4-enoate is sourced from PubChem (CID 164682657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).