1-[dec-9-enoxy(3,7-dimethylocta-2,6-dienoxy)methyl]-4-methoxybenzene

C28H44O3 — CID 54170261

IUPAC1-[dec-9-enoxy(3,7-dimethylocta-2,6-dienoxy)methyl]-4-methoxybenzene
SMILESC=CCCCCCCCCOC(OCC=C(C)CCC=C(C)C)c1ccc(OC)cc1
InChIInChI=1S/C28H44O3/c1-6-7-8-9-10-11-12-13-22-30-28(26-17-19-27(29-5)20-18-26)31-23-21-25(4)16-14-15-24(2)3/h6,15,17-21,28H,1,7-14,16,22-23H2,2-5H3
InChIKeyOUNGHWDIPBBTBO-UHFFFAOYSA-N
MW428.66 g/mol
LogP8.34
Rot. Bonds18

About 1-[dec-9-enoxy(3,7-dimethylocta-2,6-dienoxy)methyl]-4-methoxybenzene

1-[dec-9-enoxy(3,7-dimethylocta-2,6-dienoxy)methyl]-4-methoxybenzene (PubChem CID 54170261) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is 1-[dec-9-enoxy(3,7-dimethylocta-2,6-dienoxy)methyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[dec-9-enoxy(3,7-dimethylocta-2,6-dienoxy)methyl]-4-methoxybenzene
PubChem CID54170261
Molecular FormulaC28H44O3
Molecular Weight428.66 g/mol
Exact Mass428.33
IUPAC Name1-[dec-9-enoxy(3,7-dimethylocta-2,6-dienoxy)methyl]-4-methoxybenzene
SMILESC=CCCCCCCCCOC(OCC=C(C)CCC=C(C)C)c1ccc(OC)cc1
InChIInChI=1S/C28H44O3/c1-6-7-8-9-10-11-12-13-22-30-28(26-17-19-27(29-5)20-18-26)31-23-21-25(4)16-14-15-24(2)3/h6,15,17-21,28H,1,7-14,16,22-23H2,2-5H3
InChIKeyOUNGHWDIPBBTBO-UHFFFAOYSA-N
XLogP8.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[dec-9-enoxy(3,7-dimethylocta-2,6-dienoxy)methyl]-4-methoxybenzene?
The IUPAC name of 1-[dec-9-enoxy(3,7-dimethylocta-2,6-dienoxy)methyl]-4-methoxybenzene (CID 54170261) is 1-[dec-9-enoxy(3,7-dimethylocta-2,6-dienoxy)methyl]-4-methoxybenzene.
What is the SMILES notation for 1-[dec-9-enoxy(3,7-dimethylocta-2,6-dienoxy)methyl]-4-methoxybenzene?
The canonical SMILES for 1-[dec-9-enoxy(3,7-dimethylocta-2,6-dienoxy)methyl]-4-methoxybenzene is C=CCCCCCCCCOC(OCC=C(C)CCC=C(C)C)c1ccc(OC)cc1.
What is the InChIKey of 1-[dec-9-enoxy(3,7-dimethylocta-2,6-dienoxy)methyl]-4-methoxybenzene?
The InChIKey is OUNGHWDIPBBTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O3/c1-6-7-8-9-10-11-12-13-22-30-28(26-17-19-27(29-5)20-18-26)31-23-21-25(4)16-14-15-24(2)3/h6,15,17-21,28H,1,7-14,16,22-23H2,2-5H3.
What are the key properties of 1-[dec-9-enoxy(3,7-dimethylocta-2,6-dienoxy)methyl]-4-methoxybenzene?
1-[dec-9-enoxy(3,7-dimethylocta-2,6-dienoxy)methyl]-4-methoxybenzene has a molecular weight of 428.66 g/mol, XLogP of 8.34, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dec-9-enoxy(3,7-dimethylocta-2,6-dienoxy)methyl]-4-methoxybenzene is sourced from PubChem (CID 54170261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).