tert-butyl [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate

C20H34O3 — CID 90364546

IUPACtert-butyl [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C\COC(=O)OC(C)(C)C
InChIInChI=1S/C20H34O3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-22-19(21)23-20(5,6)7/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14-
InChIKeyMXKYKURTAHKIBZ-XFDFJKANSA-N
MW322.49 g/mol
LogP6.36
Rot. Bonds8

About tert-butyl [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate

tert-butyl [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate (PubChem CID 90364546) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is tert-butyl [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate
PubChem CID90364546
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Nametert-butyl [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C\COC(=O)OC(C)(C)C
InChIInChI=1S/C20H34O3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-22-19(21)23-20(5,6)7/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14-
InChIKeyMXKYKURTAHKIBZ-XFDFJKANSA-N
XLogP6.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 56.36
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 [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate?
The IUPAC name of tert-butyl [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate (CID 90364546) is tert-butyl [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate.
What is the SMILES notation for tert-butyl [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate?
The canonical SMILES for tert-butyl [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate is CC(C)=CCC/C(C)=C/CC/C(C)=C\COC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate?
The InChIKey is MXKYKURTAHKIBZ-XFDFJKANSA-N. The full InChI is InChI=1S/C20H34O3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-22-19(21)23-20(5,6)7/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14-.
What are the key properties of tert-butyl [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate?
tert-butyl [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate has a molecular weight of 322.49 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate is sourced from PubChem (CID 90364546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).