tert-butyl [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate

C15H26O3 — CID 90362268

IUPACtert-butyl [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate
SMILESCC(C)=CCC/C(C)=C/COC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O3/c1-12(2)8-7-9-13(3)10-11-17-14(16)18-15(4,5)6/h8,10H,7,9,11H2,1-6H3/b13-10+
InChIKeyZVROHSSMXOIDPT-JLHYYAGUSA-N
MW254.37 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate

tert-butyl [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate (PubChem CID 90362268) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is tert-butyl [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate
PubChem CID90362268
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nametert-butyl [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate
SMILESCC(C)=CCC/C(C)=C/COC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O3/c1-12(2)8-7-9-13(3)10-11-17-14(16)18-15(4,5)6/h8,10H,7,9,11H2,1-6H3/b13-10+
InChIKeyZVROHSSMXOIDPT-JLHYYAGUSA-N
XLogP4.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate?
The IUPAC name of tert-butyl [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate (CID 90362268) is tert-butyl [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate.
What is the SMILES notation for tert-butyl [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate?
The canonical SMILES for tert-butyl [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate is CC(C)=CCC/C(C)=C/COC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate?
The InChIKey is ZVROHSSMXOIDPT-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H26O3/c1-12(2)8-7-9-13(3)10-11-17-14(16)18-15(4,5)6/h8,10H,7,9,11H2,1-6H3/b13-10+.
What are the key properties of tert-butyl [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate?
tert-butyl [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate has a molecular weight of 254.37 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2E)-3,7-dimethylocta-2,6-dienyl] carbonate is sourced from PubChem (CID 90362268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).