[(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate

C25H42O4 — CID 21242275

IUPAC[(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(CC/C(C)=C/CC/C(C)=C/COC(=O)C(C)(C)C)OC1CCCCO1
InChIInChI=1S/C25H42O4/c1-19(2)22(29-23-13-8-9-17-27-23)15-14-20(3)11-10-12-21(4)16-18-28-24(26)25(5,6)7/h11,16,22-23H,1,8-10,12-15,17-18H2,2-7H3/b20-11+,21-16+
InChIKeyDSBIQSMYNRUBPL-DHEAZRKOSA-N
MW406.61 g/mol
LogP6.52
Rot. Bonds11

About [(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate

[(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate (PubChem CID 21242275) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is [(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate
PubChem CID21242275
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name[(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate
SMILESC=C(C)C(CC/C(C)=C/CC/C(C)=C/COC(=O)C(C)(C)C)OC1CCCCO1
InChIInChI=1S/C25H42O4/c1-19(2)22(29-23-13-8-9-17-27-23)15-14-20(3)11-10-12-21(4)16-18-28-24(26)25(5,6)7/h11,16,22-23H,1,8-10,12-15,17-18H2,2-7H3/b20-11+,21-16+
InChIKeyDSBIQSMYNRUBPL-DHEAZRKOSA-N
XLogP6.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate (CID 21242275) is [(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate is C=C(C)C(CC/C(C)=C/CC/C(C)=C/COC(=O)C(C)(C)C)OC1CCCCO1.
What is the InChIKey of [(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate?
The InChIKey is DSBIQSMYNRUBPL-DHEAZRKOSA-N. The full InChI is InChI=1S/C25H42O4/c1-19(2)22(29-23-13-8-9-17-27-23)15-14-20(3)11-10-12-21(4)16-18-28-24(26)25(5,6)7/h11,16,22-23H,1,8-10,12-15,17-18H2,2-7H3/b20-11+,21-16+.
What are the key properties of [(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate?
[(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate has a molecular weight of 406.61 g/mol, XLogP of 6.52, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 21242275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).