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

C21H42O2 — CID 3022844

IUPAC1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane
SMILESCCCCCCCCCC(OC)OCCC(C)CCC=C(C)C
InChIInChI=1S/C21H42O2/c1-6-7-8-9-10-11-12-16-21(22-5)23-18-17-20(4)15-13-14-19(2)3/h14,20-21H,6-13,15-18H2,1-5H3
InChIKeyJVPUXLNHNKOZAQ-UHFFFAOYSA-N
MW326.57 g/mol
LogP6.89
Rot. Bonds16

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

1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane (PubChem CID 3022844) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane.

Molecular Properties

Compound Name1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane
PubChem CID3022844
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane
SMILESCCCCCCCCCC(OC)OCCC(C)CCC=C(C)C
InChIInChI=1S/C21H42O2/c1-6-7-8-9-10-11-12-16-21(22-5)23-18-17-20(4)15-13-14-19(2)3/h14,20-21H,6-13,15-18H2,1-5H3
InChIKeyJVPUXLNHNKOZAQ-UHFFFAOYSA-N
XLogP6.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.89
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-methoxydecane?
The IUPAC name of 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane (CID 3022844) is 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane.
What is the SMILES notation for 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane?
The canonical SMILES for 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane is CCCCCCCCCC(OC)OCCC(C)CCC=C(C)C.
What is the InChIKey of 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane?
The InChIKey is JVPUXLNHNKOZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-6-7-8-9-10-11-12-16-21(22-5)23-18-17-20(4)15-13-14-19(2)3/h14,20-21H,6-13,15-18H2,1-5H3.
What are the key properties of 1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane?
1-(3,7-dimethyloct-6-enoxy)-1-methoxydecane has a molecular weight of 326.57 g/mol, XLogP of 6.89, 16 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-methoxydecane is sourced from PubChem (CID 3022844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).