1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane

C50H98O6 — CID 174471025

IUPAC1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane
SMILESC=CCCCCOC(COCCCCCCCCCCCCCCCC)COOCC(COCCCCCCCCCCCCCCCC)OCCCCC=C
InChIInChI=1S/C50H98O6/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-37-41-51-45-49(53-43-39-15-11-7-3)47-55-56-48-50(54-44-40-16-12-8-4)46-52-42-38-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h7-8,49-50H,3-6,9-48H2,1-2H3
InChIKeyHRLIPAZGWZYPBZ-UHFFFAOYSA-N
MW795.33 g/mol
LogP15.41
Rot. Bonds51

About 1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane

1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane (PubChem CID 174471025) has the molecular formula C50H98O6 and a molecular weight of 795.33 g/mol. Its IUPAC name is 1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane.

Molecular Properties

Compound Name1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane
PubChem CID174471025
Molecular FormulaC50H98O6
Molecular Weight795.33 g/mol
Exact Mass794.74
IUPAC Name1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane
SMILESC=CCCCCOC(COCCCCCCCCCCCCCCCC)COOCC(COCCCCCCCCCCCCCCCC)OCCCCC=C
InChIInChI=1S/C50H98O6/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-37-41-51-45-49(53-43-39-15-11-7-3)47-55-56-48-50(54-44-40-16-12-8-4)46-52-42-38-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h7-8,49-50H,3-6,9-48H2,1-2H3
InChIKeyHRLIPAZGWZYPBZ-UHFFFAOYSA-N
XLogP15.41
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.33
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-(3-dichlorophosphoryloxy-2-hex-5-enoxypropoxy)hexadecane;3-hexadecoxy-2-hex-5-enoxypropan-1-ol
CID 159053056
2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate
CID 87317256
9-(2-non-8-enoxypropoxy)non-1-ene
CID 168985455
2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethanol
CID 175432010
2-[2-[2-[2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 101340236
(3-hexadecoxy-2-hex-5-enoxypropyl) 2-methylidyneazaniumylethyl phosphate
CID 59622502
2-dodecoxy-3-octadec-9-enoxypropan-1-amine
CID 73078793
2-dodecoxy-3-[(E)-octadec-9-enoxy]propan-1-amine
CID 10142240
1-[1-methoxy-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane
CID 126614147
1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane
CID 139648498

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane?
The IUPAC name of 1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane (CID 174471025) is 1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane.
What is the SMILES notation for 1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane?
The canonical SMILES for 1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane is C=CCCCCOC(COCCCCCCCCCCCCCCCC)COOCC(COCCCCCCCCCCCCCCCC)OCCCCC=C.
What is the InChIKey of 1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane?
The InChIKey is HRLIPAZGWZYPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98O6/c1-5-9-13-17-19-21-23-25-27-29-31-33-35-37-41-51-45-49(53-43-39-15-11-7-3)47-55-56-48-50(54-44-40-16-12-8-4)46-52-42-38-36-34-32-30-28-26-24-22-20-18-14-10-6-2/h7-8,49-50H,3-6,9-48H2,1-2H3.
What are the key properties of 1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane?
1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane has a molecular weight of 795.33 g/mol, XLogP of 15.41, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-hexadecoxy-2-hex-5-enoxypropyl)peroxy-2-hex-5-enoxypropoxy]hexadecane is sourced from PubChem (CID 174471025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).