tert-butyl (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate

C25H40O7 — CID 20767209

IUPACtert-butyl (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
SMILESCC(=O)OC(C/C=C(/C)CC/C=C(\C)COC1CCCCO1)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H40O7/c1-18(11-10-12-19(2)17-30-22-13-8-9-16-29-22)14-15-25(20(3)26,31-21(4)27)23(28)32-24(5,6)7/h12,14,22H,8-11,13,15-17H2,1-7H3/b18-14-,19-12+
InChIKeyIRZNJSYJCAJSSN-OIJZVNQYSA-N
MW452.59 g/mol
LogP4.83
Rot. Bonds11

About tert-butyl (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate

tert-butyl (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate (PubChem CID 20767209) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is tert-butyl (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate.

Molecular Properties

Compound Nametert-butyl (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
PubChem CID20767209
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Nametert-butyl (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate
SMILESCC(=O)OC(C/C=C(/C)CC/C=C(\C)COC1CCCCO1)(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H40O7/c1-18(11-10-12-19(2)17-30-22-13-8-9-16-29-22)14-15-25(20(3)26,31-21(4)27)23(28)32-24(5,6)7/h12,14,22H,8-11,13,15-17H2,1-7H3/b18-14-,19-12+
InChIKeyIRZNJSYJCAJSSN-OIJZVNQYSA-N
XLogP4.83
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate?
The IUPAC name of tert-butyl (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate (CID 20767209) is tert-butyl (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate.
What is the SMILES notation for tert-butyl (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate?
The canonical SMILES for tert-butyl (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate is CC(=O)OC(C/C=C(/C)CC/C=C(\C)COC1CCCCO1)(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate?
The InChIKey is IRZNJSYJCAJSSN-OIJZVNQYSA-N. The full InChI is InChI=1S/C25H40O7/c1-18(11-10-12-19(2)17-30-22-13-8-9-16-29-22)14-15-25(20(3)26,31-21(4)27)23(28)32-24(5,6)7/h12,14,22H,8-11,13,15-17H2,1-7H3/b18-14-,19-12+.
What are the key properties of tert-butyl (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate?
tert-butyl (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate has a molecular weight of 452.59 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4Z,8E)-2-acetyl-2-acetyloxy-5,9-dimethyl-10-(oxan-2-yloxy)deca-4,8-dienoate is sourced from PubChem (CID 20767209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).