1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane

C49H92O11 — CID 59236976

IUPAC1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane
SMILESCCCCCCC12OC3(CCCCC)OC(CCCCC)OC(CCCCC)(OC4(CCCCC)OC(CCCCC)OC(CCCCC)(O3)OC(CCCCC)(O4)O1)O2
InChIInChI=1S/C49H92O11/c1-9-17-25-33-41-49-58-46(38-30-22-14-6)52-43(35-27-19-11-3)53-47(59-49,39-31-23-15-7)55-45(37-29-21-13-5)51-42(34-26-18-10-2)50-44(54-46,36-28-20-12-4)56-48(57-45,60-49)40-32-24-16-8/h42-43H,9-41H2,1-8H3
InChIKeyKNJSNMHRWRKWDW-UHFFFAOYSA-N
MW857.26 g/mol
LogP14.83
Rot. Bonds33

About 1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane

1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane (PubChem CID 59236976) has the molecular formula C49H92O11 and a molecular weight of 857.26 g/mol. Its IUPAC name is 1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane.

Molecular Properties

Compound Name1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane
PubChem CID59236976
Molecular FormulaC49H92O11
Molecular Weight857.26 g/mol
Exact Mass856.66
IUPAC Name1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane
SMILESCCCCCCC12OC3(CCCCC)OC(CCCCC)OC(CCCCC)(OC4(CCCCC)OC(CCCCC)OC(CCCCC)(O3)OC(CCCCC)(O4)O1)O2
InChIInChI=1S/C49H92O11/c1-9-17-25-33-41-49-58-46(38-30-22-14-6)52-43(35-27-19-11-3)53-47(59-49,39-31-23-15-7)55-45(37-29-21-13-5)51-42(34-26-18-10-2)50-44(54-46,36-28-20-12-4)56-48(57-45,60-49)40-32-24-16-8/h42-43H,9-41H2,1-8H3
InChIKeyKNJSNMHRWRKWDW-UHFFFAOYSA-N
XLogP14.83
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.26
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane?
The IUPAC name of 1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane (CID 59236976) is 1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane.
What is the SMILES notation for 1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane?
The canonical SMILES for 1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane is CCCCCCC12OC3(CCCCC)OC(CCCCC)OC(CCCCC)(OC4(CCCCC)OC(CCCCC)OC(CCCCC)(O3)OC(CCCCC)(O4)O1)O2.
What is the InChIKey of 1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane?
The InChIKey is KNJSNMHRWRKWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H92O11/c1-9-17-25-33-41-49-58-46(38-30-22-14-6)52-43(35-27-19-11-3)53-47(59-49,39-31-23-15-7)55-45(37-29-21-13-5)51-42(34-26-18-10-2)50-44(54-46,36-28-20-12-4)56-48(57-45,60-49)40-32-24-16-8/h42-43H,9-41H2,1-8H3.
What are the key properties of 1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane?
1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane has a molecular weight of 857.26 g/mol, XLogP of 14.83, 33 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,5,7,9,11,13,15-heptapentyl-2,4,6,8,10,12,14,16,17,18,19-undecaoxatetracyclo[9.5.1.13,9.15,15]nonadecane is sourced from PubChem (CID 59236976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).