[1-decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite

C46H93FO5 — CID 148548846

IUPAC[1-decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite
SMILESCCCCCCCCCCOC(OF)(OCCCCCCC(C)C)C(CCCCCC(C)C)(OCCCCCCCCC)OCCCCCC(C)C
InChIInChI=1S/C46H93FO5/c1-9-11-13-15-17-19-22-31-40-50-46(52-47,51-41-32-23-20-26-34-42(3)4)45(37-29-24-27-35-43(5)6,49-39-33-25-28-36-44(7)8)48-38-30-21-18-16-14-12-10-2/h42-44H,9-41H2,1-8H3
InChIKeyVEQZZXMTMCUPPU-UHFFFAOYSA-N
MW745.24 g/mol
LogP15.62
Rot. Bonds42

About [1-decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite

[1-decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite (PubChem CID 148548846) has the molecular formula C46H93FO5 and a molecular weight of 745.24 g/mol. Its IUPAC name is [1-decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite.

Molecular Properties

Compound Name[1-decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite
PubChem CID148548846
Molecular FormulaC46H93FO5
Molecular Weight745.24 g/mol
Exact Mass744.70
IUPAC Name[1-decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite
SMILESCCCCCCCCCCOC(OF)(OCCCCCCC(C)C)C(CCCCCC(C)C)(OCCCCCCCCC)OCCCCCC(C)C
InChIInChI=1S/C46H93FO5/c1-9-11-13-15-17-19-22-31-40-50-46(52-47,51-41-32-23-20-26-34-42(3)4)45(37-29-24-27-35-43(5)6,49-39-33-25-28-36-44(7)8)48-38-30-21-18-16-14-12-10-2/h42-44H,9-41H2,1-8H3
InChIKeyVEQZZXMTMCUPPU-UHFFFAOYSA-N
XLogP15.62
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.24
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite?
The IUPAC name of [1-decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite (CID 148548846) is [1-decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite.
What is the SMILES notation for [1-decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite?
The canonical SMILES for [1-decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite is CCCCCCCCCCOC(OF)(OCCCCCCC(C)C)C(CCCCCC(C)C)(OCCCCCCCCC)OCCCCCC(C)C.
What is the InChIKey of [1-decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite?
The InChIKey is VEQZZXMTMCUPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H93FO5/c1-9-11-13-15-17-19-22-31-40-50-46(52-47,51-41-32-23-20-26-34-42(3)4)45(37-29-24-27-35-43(5)6,49-39-33-25-28-36-44(7)8)48-38-30-21-18-16-14-12-10-2/h42-44H,9-41H2,1-8H3.
What are the key properties of [1-decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite?
[1-decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite has a molecular weight of 745.24 g/mol, XLogP of 15.62, 42 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-decoxy-8-methyl-2-(6-methylheptoxy)-1-(7-methyloctoxy)-2-nonoxynonyl] hypofluorite is sourced from PubChem (CID 148548846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).