2-[(2E,6E)-3,7-dimethyl-11-(113C)methyl(11,12-13C2)dodeca-2,6,10-trienoxy]oxane

C20H34O2 — CID 169440395

IUPAC2-[(2E,6E)-3,7-dimethyl-11-(113C)methyl(11,12-13C2)dodeca-2,6,10-trienoxy]oxane
SMILESC/C(=C\CC/C(C)=C/COC1CCCCO1)CCC=[13C]([13CH3])[13CH3]
InChIInChI=1S/C20H34O2/c1-17(2)9-7-10-18(3)11-8-12-19(4)14-16-22-20-13-5-6-15-21-20/h9,11,14,20H,5-8,10,12-13,15-16H2,1-4H3/b18-11+,19-14+/i1+1,2+1,17+1
InChIKeyXPBIICJUTJFRKE-UULWBMJBSA-N
MW309.47 g/mol
LogP5.95
Rot. Bonds9

About 2-[(2E,6E)-3,7-dimethyl-11-(113C)methyl(11,12-13C2)dodeca-2,6,10-trienoxy]oxane

2-[(2E,6E)-3,7-dimethyl-11-(113C)methyl(11,12-13C2)dodeca-2,6,10-trienoxy]oxane (PubChem CID 169440395) has the molecular formula C20H34O2 and a molecular weight of 309.47 g/mol. Its IUPAC name is 2-[(2E,6E)-3,7-dimethyl-11-(113C)methyl(11,12-13C2)dodeca-2,6,10-trienoxy]oxane.

Molecular Properties

Compound Name2-[(2E,6E)-3,7-dimethyl-11-(113C)methyl(11,12-13C2)dodeca-2,6,10-trienoxy]oxane
PubChem CID169440395
Molecular FormulaC20H34O2
Molecular Weight309.47 g/mol
Exact Mass309.27
IUPAC Name2-[(2E,6E)-3,7-dimethyl-11-(113C)methyl(11,12-13C2)dodeca-2,6,10-trienoxy]oxane
SMILESC/C(=C\CC/C(C)=C/COC1CCCCO1)CCC=[13C]([13CH3])[13CH3]
InChIInChI=1S/C20H34O2/c1-17(2)9-7-10-18(3)11-8-12-19(4)14-16-22-20-13-5-6-15-21-20/h9,11,14,20H,5-8,10,12-13,15-16H2,1-4H3/b18-11+,19-14+/i1+1,2+1,17+1
InChIKeyXPBIICJUTJFRKE-UULWBMJBSA-N
XLogP5.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.47
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(2E,6E)-3,7-dimethyl-11-(113C)methyl(11,12-13C2)dodeca-2,6,10-trienoxy]oxane?
The IUPAC name of 2-[(2E,6E)-3,7-dimethyl-11-(113C)methyl(11,12-13C2)dodeca-2,6,10-trienoxy]oxane (CID 169440395) is 2-[(2E,6E)-3,7-dimethyl-11-(113C)methyl(11,12-13C2)dodeca-2,6,10-trienoxy]oxane.
What is the SMILES notation for 2-[(2E,6E)-3,7-dimethyl-11-(113C)methyl(11,12-13C2)dodeca-2,6,10-trienoxy]oxane?
The canonical SMILES for 2-[(2E,6E)-3,7-dimethyl-11-(113C)methyl(11,12-13C2)dodeca-2,6,10-trienoxy]oxane is C/C(=C\CC/C(C)=C/COC1CCCCO1)CCC=[13C]([13CH3])[13CH3].
What is the InChIKey of 2-[(2E,6E)-3,7-dimethyl-11-(113C)methyl(11,12-13C2)dodeca-2,6,10-trienoxy]oxane?
The InChIKey is XPBIICJUTJFRKE-UULWBMJBSA-N. The full InChI is InChI=1S/C20H34O2/c1-17(2)9-7-10-18(3)11-8-12-19(4)14-16-22-20-13-5-6-15-21-20/h9,11,14,20H,5-8,10,12-13,15-16H2,1-4H3/b18-11+,19-14+/i1+1,2+1,17+1.
What are the key properties of 2-[(2E,6E)-3,7-dimethyl-11-(113C)methyl(11,12-13C2)dodeca-2,6,10-trienoxy]oxane?
2-[(2E,6E)-3,7-dimethyl-11-(113C)methyl(11,12-13C2)dodeca-2,6,10-trienoxy]oxane has a molecular weight of 309.47 g/mol, XLogP of 5.95, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-3,7-dimethyl-11-(113C)methyl(11,12-13C2)dodeca-2,6,10-trienoxy]oxane is sourced from PubChem (CID 169440395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).