7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol

C26H54O4 — CID 155653781

IUPAC7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol
SMILESCC(CCO)CCCC(C)(C)OCCC(C)CCCC(C)(C)OCCCCCCO
InChIInChI=1S/C26H54O4/c1-23(15-20-28)13-11-18-26(5,6)30-22-16-24(2)14-12-17-25(3,4)29-21-10-8-7-9-19-27/h23-24,27-28H,7-22H2,1-6H3
InChIKeyRVAGSQUWIWJJCI-UHFFFAOYSA-N
MW430.71 g/mol
LogP6.51
Rot. Bonds21

About 7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol

7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol (PubChem CID 155653781) has the molecular formula C26H54O4 and a molecular weight of 430.71 g/mol. Its IUPAC name is 7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol.

Molecular Properties

Compound Name7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol
PubChem CID155653781
Molecular FormulaC26H54O4
Molecular Weight430.71 g/mol
Exact Mass430.40
IUPAC Name7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol
SMILESCC(CCO)CCCC(C)(C)OCCC(C)CCCC(C)(C)OCCCCCCO
InChIInChI=1S/C26H54O4/c1-23(15-20-28)13-11-18-26(5,6)30-22-16-24(2)14-12-17-25(3,4)29-21-10-8-7-9-19-27/h23-24,27-28H,7-22H2,1-6H3
InChIKeyRVAGSQUWIWJJCI-UHFFFAOYSA-N
XLogP6.51
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.71
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol?
The IUPAC name of 7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol (CID 155653781) is 7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol.
What is the SMILES notation for 7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol?
The canonical SMILES for 7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol is CC(CCO)CCCC(C)(C)OCCC(C)CCCC(C)(C)OCCCCCCO.
What is the InChIKey of 7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol?
The InChIKey is RVAGSQUWIWJJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O4/c1-23(15-20-28)13-11-18-26(5,6)30-22-16-24(2)14-12-17-25(3,4)29-21-10-8-7-9-19-27/h23-24,27-28H,7-22H2,1-6H3.
What are the key properties of 7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol?
7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol has a molecular weight of 430.71 g/mol, XLogP of 6.51, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-(6-hydroxyhexoxy)-3,7-dimethyloctoxy]-3,7-dimethyloctan-1-ol is sourced from PubChem (CID 155653781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).