tert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate

C20H30O6 — CID 91282357

IUPACtert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate
SMILESCC(=O)OC(C(C)=O)(C(=O)C=C(C)CCC=C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30O6/c1-13(2)10-9-11-14(3)12-17(23)20(15(4)21,25-16(5)22)18(24)26-19(6,7)8/h10,12H,9,11H2,1-8H3
InChIKeySEIIQFRLTKACKI-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.48
Rot. Bonds8

About tert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate

tert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate (PubChem CID 91282357) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is tert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate
PubChem CID91282357
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Nametert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate
SMILESCC(=O)OC(C(C)=O)(C(=O)C=C(C)CCC=C(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30O6/c1-13(2)10-9-11-14(3)12-17(23)20(15(4)21,25-16(5)22)18(24)26-19(6,7)8/h10,12H,9,11H2,1-8H3
InChIKeySEIIQFRLTKACKI-UHFFFAOYSA-N
XLogP3.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate?
The IUPAC name of tert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate (CID 91282357) is tert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate.
What is the SMILES notation for tert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate?
The canonical SMILES for tert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate is CC(=O)OC(C(C)=O)(C(=O)C=C(C)CCC=C(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate?
The InChIKey is SEIIQFRLTKACKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-13(2)10-9-11-14(3)12-17(23)20(15(4)21,25-16(5)22)18(24)26-19(6,7)8/h10,12H,9,11H2,1-8H3.
What are the key properties of tert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate?
tert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate has a molecular weight of 366.45 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-2-acetyloxy-5,9-dimethyl-3-oxodeca-4,8-dienoate is sourced from PubChem (CID 91282357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).