8-(3,7-dimethyloct-6-enoxy)-8-methoxy-2,6-dimethyloctan-2-ol

C21H42O3 — CID 3024290

IUPAC8-(3,7-dimethyloct-6-enoxy)-8-methoxy-2,6-dimethyloctan-2-ol
SMILESCOC(CC(C)CCCC(C)(C)O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C21H42O3/c1-17(2)10-8-11-18(3)13-15-24-20(23-7)16-19(4)12-9-14-21(5,6)22/h10,18-20,22H,8-9,11-16H2,1-7H3
InChIKeyGKWDNHWDEWUFBB-UHFFFAOYSA-N
MW342.56 g/mol
LogP5.72
Rot. Bonds14

About 8-(3,7-dimethyloct-6-enoxy)-8-methoxy-2,6-dimethyloctan-2-ol

8-(3,7-dimethyloct-6-enoxy)-8-methoxy-2,6-dimethyloctan-2-ol (PubChem CID 3024290) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 8-(3,7-dimethyloct-6-enoxy)-8-methoxy-2,6-dimethyloctan-2-ol.

Molecular Properties

Compound Name8-(3,7-dimethyloct-6-enoxy)-8-methoxy-2,6-dimethyloctan-2-ol
PubChem CID3024290
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name8-(3,7-dimethyloct-6-enoxy)-8-methoxy-2,6-dimethyloctan-2-ol
SMILESCOC(CC(C)CCCC(C)(C)O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C21H42O3/c1-17(2)10-8-11-18(3)13-15-24-20(23-7)16-19(4)12-9-14-21(5,6)22/h10,18-20,22H,8-9,11-16H2,1-7H3
InChIKeyGKWDNHWDEWUFBB-UHFFFAOYSA-N
XLogP5.72
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 8-(3,7-dimethyloct-6-enoxy)-8-methoxy-2,6-dimethyloctan-2-ol?
The IUPAC name of 8-(3,7-dimethyloct-6-enoxy)-8-methoxy-2,6-dimethyloctan-2-ol (CID 3024290) is 8-(3,7-dimethyloct-6-enoxy)-8-methoxy-2,6-dimethyloctan-2-ol.
What is the SMILES notation for 8-(3,7-dimethyloct-6-enoxy)-8-methoxy-2,6-dimethyloctan-2-ol?
The canonical SMILES for 8-(3,7-dimethyloct-6-enoxy)-8-methoxy-2,6-dimethyloctan-2-ol is COC(CC(C)CCCC(C)(C)O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 8-(3,7-dimethyloct-6-enoxy)-8-methoxy-2,6-dimethyloctan-2-ol?
The InChIKey is GKWDNHWDEWUFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-17(2)10-8-11-18(3)13-15-24-20(23-7)16-19(4)12-9-14-21(5,6)22/h10,18-20,22H,8-9,11-16H2,1-7H3.
What are the key properties of 8-(3,7-dimethyloct-6-enoxy)-8-methoxy-2,6-dimethyloctan-2-ol?
8-(3,7-dimethyloct-6-enoxy)-8-methoxy-2,6-dimethyloctan-2-ol has a molecular weight of 342.56 g/mol, XLogP of 5.72, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,7-dimethyloct-6-enoxy)-8-methoxy-2,6-dimethyloctan-2-ol is sourced from PubChem (CID 3024290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).