1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methoxydecane

C21H40O2 — CID 6366290

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methoxydecane
SMILESCCCCCCCCCC(OC)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H40O2/c1-6-7-8-9-10-11-12-16-21(22-5)23-18-17-20(4)15-13-14-19(2)3/h14,17,21H,6-13,15-16,18H2,1-5H3/b20-17+
InChIKeyUANRNVCGCSJMLJ-LVZFUZTISA-N
MW324.55 g/mol
LogP6.81
Rot. Bonds15

About 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methoxydecane

1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methoxydecane (PubChem CID 6366290) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methoxydecane.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methoxydecane
PubChem CID6366290
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methoxydecane
SMILESCCCCCCCCCC(OC)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H40O2/c1-6-7-8-9-10-11-12-16-21(22-5)23-18-17-20(4)15-13-14-19(2)3/h14,17,21H,6-13,15-16,18H2,1-5H3/b20-17+
InChIKeyUANRNVCGCSJMLJ-LVZFUZTISA-N
XLogP6.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methoxydecane?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methoxydecane (CID 6366290) is 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methoxydecane.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methoxydecane?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methoxydecane is CCCCCCCCCC(OC)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methoxydecane?
The InChIKey is UANRNVCGCSJMLJ-LVZFUZTISA-N. The full InChI is InChI=1S/C21H40O2/c1-6-7-8-9-10-11-12-16-21(22-5)23-18-17-20(4)15-13-14-19(2)3/h14,17,21H,6-13,15-16,18H2,1-5H3/b20-17+.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methoxydecane?
1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methoxydecane has a molecular weight of 324.55 g/mol, XLogP of 6.81, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methoxydecane is sourced from PubChem (CID 6366290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).