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

C18H28O3 — CID 10756077

IUPACethenyl [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate
SMILESC=COC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H28O3/c1-6-20-18(19)21-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h6,9,11,13H,1,7-8,10,12,14H2,2-5H3/b16-11+,17-13+
InChIKeyNCYSSQGPUOGILN-IUBLYSDUSA-N
MW292.42 g/mol
LogP5.70
Rot. Bonds9

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

ethenyl [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate (PubChem CID 10756077) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethenyl [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate.

Molecular Properties

Compound Nameethenyl [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate
PubChem CID10756077
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Nameethenyl [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate
SMILESC=COC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H28O3/c1-6-20-18(19)21-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h6,9,11,13H,1,7-8,10,12,14H2,2-5H3/b16-11+,17-13+
InChIKeyNCYSSQGPUOGILN-IUBLYSDUSA-N
XLogP5.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate?
The IUPAC name of ethenyl [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate (CID 10756077) is ethenyl [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate.
What is the SMILES notation for ethenyl [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate?
The canonical SMILES for ethenyl [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate is C=COC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethenyl [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate?
The InChIKey is NCYSSQGPUOGILN-IUBLYSDUSA-N. The full InChI is InChI=1S/C18H28O3/c1-6-20-18(19)21-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h6,9,11,13H,1,7-8,10,12,14H2,2-5H3/b16-11+,17-13+.
What are the key properties of ethenyl [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate?
ethenyl [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate has a molecular weight of 292.42 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] carbonate is sourced from PubChem (CID 10756077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).