1-(3,7-dimethyloct-6-enoxy)-1-methoxyundecane

C22H44O2 — CID 3024291

IUPAC1-(3,7-dimethyloct-6-enoxy)-1-methoxyundecane
SMILESCCCCCCCCCCC(OC)OCCC(C)CCC=C(C)C
InChIInChI=1S/C22H44O2/c1-6-7-8-9-10-11-12-13-17-22(23-5)24-19-18-21(4)16-14-15-20(2)3/h15,21-22H,6-14,16-19H2,1-5H3
InChIKeyIRJKWMJAESWGCA-UHFFFAOYSA-N
MW340.59 g/mol
LogP7.28
Rot. Bonds17

About 1-(3,7-dimethyloct-6-enoxy)-1-methoxyundecane

1-(3,7-dimethyloct-6-enoxy)-1-methoxyundecane (PubChem CID 3024291) has the molecular formula C22H44O2 and a molecular weight of 340.59 g/mol. Its IUPAC name is 1-(3,7-dimethyloct-6-enoxy)-1-methoxyundecane.

Molecular Properties

Compound Name1-(3,7-dimethyloct-6-enoxy)-1-methoxyundecane
PubChem CID3024291
Molecular FormulaC22H44O2
Molecular Weight340.59 g/mol
Exact Mass340.33
IUPAC Name1-(3,7-dimethyloct-6-enoxy)-1-methoxyundecane
SMILESCCCCCCCCCCC(OC)OCCC(C)CCC=C(C)C
InChIInChI=1S/C22H44O2/c1-6-7-8-9-10-11-12-13-17-22(23-5)24-19-18-21(4)16-14-15-20(2)3/h15,21-22H,6-14,16-19H2,1-5H3
InChIKeyIRJKWMJAESWGCA-UHFFFAOYSA-N
XLogP7.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.59
LogP ≤ 57.28
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-(3,7-dimethyloct-6-enoxy)-1-methoxyundecane?
The IUPAC name of 1-(3,7-dimethyloct-6-enoxy)-1-methoxyundecane (CID 3024291) is 1-(3,7-dimethyloct-6-enoxy)-1-methoxyundecane.
What is the SMILES notation for 1-(3,7-dimethyloct-6-enoxy)-1-methoxyundecane?
The canonical SMILES for 1-(3,7-dimethyloct-6-enoxy)-1-methoxyundecane is CCCCCCCCCCC(OC)OCCC(C)CCC=C(C)C.
What is the InChIKey of 1-(3,7-dimethyloct-6-enoxy)-1-methoxyundecane?
The InChIKey is IRJKWMJAESWGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2/c1-6-7-8-9-10-11-12-13-17-22(23-5)24-19-18-21(4)16-14-15-20(2)3/h15,21-22H,6-14,16-19H2,1-5H3.
What are the key properties of 1-(3,7-dimethyloct-6-enoxy)-1-methoxyundecane?
1-(3,7-dimethyloct-6-enoxy)-1-methoxyundecane has a molecular weight of 340.59 g/mol, XLogP of 7.28, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyloct-6-enoxy)-1-methoxyundecane is sourced from PubChem (CID 3024291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).