1-[5-decoxy-6-(2,6-didecoxy-1-methoxyhex-2-enoxy)-6-methoxyhex-4-enoxy]decane

C54H106O7 — CID 175171292

IUPAC1-[5-decoxy-6-(2,6-didecoxy-1-methoxyhex-2-enoxy)-6-methoxyhex-4-enoxy]decane
SMILESCCCCCCCCCCOCCCC=C(OCCCCCCCCCC)C(OC)OC(OC)C(=CCCCOCCCCCCCCCC)OCCCCCCCCCC
InChIInChI=1S/C54H106O7/c1-7-11-15-19-23-27-31-37-45-57-47-41-35-43-51(59-49-39-33-29-25-21-17-13-9-3)53(55-5)61-54(56-6)52(60-50-40-34-30-26-22-18-14-10-4)44-36-42-48-58-46-38-32-28-24-20-16-12-8-2/h43-44,53-54H,7-42,45-50H2,1-6H3
InChIKeyUPADRLUYWFIRPE-UHFFFAOYSA-N
MW867.43 g/mol
LogP16.91
Rot. Bonds52

About 1-[5-decoxy-6-(2,6-didecoxy-1-methoxyhex-2-enoxy)-6-methoxyhex-4-enoxy]decane

1-[5-decoxy-6-(2,6-didecoxy-1-methoxyhex-2-enoxy)-6-methoxyhex-4-enoxy]decane (PubChem CID 175171292) has the molecular formula C54H106O7 and a molecular weight of 867.43 g/mol. Its IUPAC name is 1-[5-decoxy-6-(2,6-didecoxy-1-methoxyhex-2-enoxy)-6-methoxyhex-4-enoxy]decane.

Molecular Properties

Compound Name1-[5-decoxy-6-(2,6-didecoxy-1-methoxyhex-2-enoxy)-6-methoxyhex-4-enoxy]decane
PubChem CID175171292
Molecular FormulaC54H106O7
Molecular Weight867.43 g/mol
Exact Mass866.79
IUPAC Name1-[5-decoxy-6-(2,6-didecoxy-1-methoxyhex-2-enoxy)-6-methoxyhex-4-enoxy]decane
SMILESCCCCCCCCCCOCCCC=C(OCCCCCCCCCC)C(OC)OC(OC)C(=CCCCOCCCCCCCCCC)OCCCCCCCCCC
InChIInChI=1S/C54H106O7/c1-7-11-15-19-23-27-31-37-45-57-47-41-35-43-51(59-49-39-33-29-25-21-17-13-9-3)53(55-5)61-54(56-6)52(60-50-40-34-30-26-22-18-14-10-4)44-36-42-48-58-46-38-32-28-24-20-16-12-8-2/h43-44,53-54H,7-42,45-50H2,1-6H3
InChIKeyUPADRLUYWFIRPE-UHFFFAOYSA-N
XLogP16.91
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds52
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.43
LogP ≤ 516.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[5-decoxy-6-(2,6-didecoxy-1-methoxyhex-2-enoxy)-6-methoxyhex-4-enoxy]decane?
The IUPAC name of 1-[5-decoxy-6-(2,6-didecoxy-1-methoxyhex-2-enoxy)-6-methoxyhex-4-enoxy]decane (CID 175171292) is 1-[5-decoxy-6-(2,6-didecoxy-1-methoxyhex-2-enoxy)-6-methoxyhex-4-enoxy]decane.
What is the SMILES notation for 1-[5-decoxy-6-(2,6-didecoxy-1-methoxyhex-2-enoxy)-6-methoxyhex-4-enoxy]decane?
The canonical SMILES for 1-[5-decoxy-6-(2,6-didecoxy-1-methoxyhex-2-enoxy)-6-methoxyhex-4-enoxy]decane is CCCCCCCCCCOCCCC=C(OCCCCCCCCCC)C(OC)OC(OC)C(=CCCCOCCCCCCCCCC)OCCCCCCCCCC.
What is the InChIKey of 1-[5-decoxy-6-(2,6-didecoxy-1-methoxyhex-2-enoxy)-6-methoxyhex-4-enoxy]decane?
The InChIKey is UPADRLUYWFIRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H106O7/c1-7-11-15-19-23-27-31-37-45-57-47-41-35-43-51(59-49-39-33-29-25-21-17-13-9-3)53(55-5)61-54(56-6)52(60-50-40-34-30-26-22-18-14-10-4)44-36-42-48-58-46-38-32-28-24-20-16-12-8-2/h43-44,53-54H,7-42,45-50H2,1-6H3.
What are the key properties of 1-[5-decoxy-6-(2,6-didecoxy-1-methoxyhex-2-enoxy)-6-methoxyhex-4-enoxy]decane?
1-[5-decoxy-6-(2,6-didecoxy-1-methoxyhex-2-enoxy)-6-methoxyhex-4-enoxy]decane has a molecular weight of 867.43 g/mol, XLogP of 16.91, 52 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-decoxy-6-(2,6-didecoxy-1-methoxyhex-2-enoxy)-6-methoxyhex-4-enoxy]decane is sourced from PubChem (CID 175171292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).