tert-butyl (E,5R)-5-[2-(3,5-dimethoxyphenyl)acetyl]oxyhex-2-enoate

C20H28O6 — CID 71770094

IUPACtert-butyl (E,5R)-5-[2-(3,5-dimethoxyphenyl)acetyl]oxyhex-2-enoate
SMILESCOc1cc(CC(=O)O[C@H](C)C/C=C/C(=O)OC(C)(C)C)cc(OC)c1
InChIInChI=1S/C20H28O6/c1-14(8-7-9-18(21)26-20(2,3)4)25-19(22)12-15-10-16(23-5)13-17(11-15)24-6/h7,9-11,13-14H,8,12H2,1-6H3/b9-7+/t14-/m1/s1
InChIKeyVLRUSIODLNDLKQ-RCQQVGEISA-N
MW364.44 g/mol
LogP3.47
Rot. Bonds8

About tert-butyl (E,5R)-5-[2-(3,5-dimethoxyphenyl)acetyl]oxyhex-2-enoate

tert-butyl (E,5R)-5-[2-(3,5-dimethoxyphenyl)acetyl]oxyhex-2-enoate (PubChem CID 71770094) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is tert-butyl (E,5R)-5-[2-(3,5-dimethoxyphenyl)acetyl]oxyhex-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,5R)-5-[2-(3,5-dimethoxyphenyl)acetyl]oxyhex-2-enoate
PubChem CID71770094
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Nametert-butyl (E,5R)-5-[2-(3,5-dimethoxyphenyl)acetyl]oxyhex-2-enoate
SMILESCOc1cc(CC(=O)O[C@H](C)C/C=C/C(=O)OC(C)(C)C)cc(OC)c1
InChIInChI=1S/C20H28O6/c1-14(8-7-9-18(21)26-20(2,3)4)25-19(22)12-15-10-16(23-5)13-17(11-15)24-6/h7,9-11,13-14H,8,12H2,1-6H3/b9-7+/t14-/m1/s1
InChIKeyVLRUSIODLNDLKQ-RCQQVGEISA-N
XLogP3.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,5R)-5-[2-(3,5-dimethoxyphenyl)acetyl]oxyhex-2-enoate?
The IUPAC name of tert-butyl (E,5R)-5-[2-(3,5-dimethoxyphenyl)acetyl]oxyhex-2-enoate (CID 71770094) is tert-butyl (E,5R)-5-[2-(3,5-dimethoxyphenyl)acetyl]oxyhex-2-enoate.
What is the SMILES notation for tert-butyl (E,5R)-5-[2-(3,5-dimethoxyphenyl)acetyl]oxyhex-2-enoate?
The canonical SMILES for tert-butyl (E,5R)-5-[2-(3,5-dimethoxyphenyl)acetyl]oxyhex-2-enoate is COc1cc(CC(=O)O[C@H](C)C/C=C/C(=O)OC(C)(C)C)cc(OC)c1.
What is the InChIKey of tert-butyl (E,5R)-5-[2-(3,5-dimethoxyphenyl)acetyl]oxyhex-2-enoate?
The InChIKey is VLRUSIODLNDLKQ-RCQQVGEISA-N. The full InChI is InChI=1S/C20H28O6/c1-14(8-7-9-18(21)26-20(2,3)4)25-19(22)12-15-10-16(23-5)13-17(11-15)24-6/h7,9-11,13-14H,8,12H2,1-6H3/b9-7+/t14-/m1/s1.
What are the key properties of tert-butyl (E,5R)-5-[2-(3,5-dimethoxyphenyl)acetyl]oxyhex-2-enoate?
tert-butyl (E,5R)-5-[2-(3,5-dimethoxyphenyl)acetyl]oxyhex-2-enoate has a molecular weight of 364.44 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,5R)-5-[2-(3,5-dimethoxyphenyl)acetyl]oxyhex-2-enoate is sourced from PubChem (CID 71770094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).