8,8-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dimethyloctan-2-ol

C30H54O3 — CID 6366339

IUPAC8,8-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dimethyloctan-2-ol
SMILESCC(C)=CCC/C(C)=C/COC(CC(C)CCCC(C)(C)O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H54O3/c1-24(2)13-10-15-26(5)18-21-32-29(23-28(7)17-12-20-30(8,9)31)33-22-19-27(6)16-11-14-25(3)4/h13-14,18-19,28-29,31H,10-12,15-17,20-23H2,1-9H3/b26-18+,27-19+
InChIKeyHAECKZIOHXEQSO-BFNWXZRRSA-N
MW462.76 g/mol
LogP8.70
Rot. Bonds18

About 8,8-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dimethyloctan-2-ol

8,8-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dimethyloctan-2-ol (PubChem CID 6366339) has the molecular formula C30H54O3 and a molecular weight of 462.76 g/mol. Its IUPAC name is 8,8-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dimethyloctan-2-ol.

Molecular Properties

Compound Name8,8-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dimethyloctan-2-ol
PubChem CID6366339
Molecular FormulaC30H54O3
Molecular Weight462.76 g/mol
Exact Mass462.41
IUPAC Name8,8-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dimethyloctan-2-ol
SMILESCC(C)=CCC/C(C)=C/COC(CC(C)CCCC(C)(C)O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C30H54O3/c1-24(2)13-10-15-26(5)18-21-32-29(23-28(7)17-12-20-30(8,9)31)33-22-19-27(6)16-11-14-25(3)4/h13-14,18-19,28-29,31H,10-12,15-17,20-23H2,1-9H3/b26-18+,27-19+
InChIKeyHAECKZIOHXEQSO-BFNWXZRRSA-N
XLogP8.70
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 58.70
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 8,8-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dimethyloctan-2-ol?
The IUPAC name of 8,8-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dimethyloctan-2-ol (CID 6366339) is 8,8-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dimethyloctan-2-ol.
What is the SMILES notation for 8,8-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dimethyloctan-2-ol?
The canonical SMILES for 8,8-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dimethyloctan-2-ol is CC(C)=CCC/C(C)=C/COC(CC(C)CCCC(C)(C)O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 8,8-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dimethyloctan-2-ol?
The InChIKey is HAECKZIOHXEQSO-BFNWXZRRSA-N. The full InChI is InChI=1S/C30H54O3/c1-24(2)13-10-15-26(5)18-21-32-29(23-28(7)17-12-20-30(8,9)31)33-22-19-27(6)16-11-14-25(3)4/h13-14,18-19,28-29,31H,10-12,15-17,20-23H2,1-9H3/b26-18+,27-19+.
What are the key properties of 8,8-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dimethyloctan-2-ol?
8,8-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dimethyloctan-2-ol has a molecular weight of 462.76 g/mol, XLogP of 8.70, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dimethyloctan-2-ol is sourced from PubChem (CID 6366339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).