1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol

C52H106O4 — CID 169296789

IUPAC1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(COCCOCCCCCCCCCCCCCCCCCCCCCC)OCC(C)O
InChIInChI=1S/C52H106O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-52(56-49-51(3)53)50-55-48-47-54-46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-5-2/h51-53H,4-50H2,1-3H3
InChIKeyJPZSLSMQLJZACW-UHFFFAOYSA-N
MW795.42 g/mol
LogP17.21
Rot. Bonds51

About 1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol

1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol (PubChem CID 169296789) has the molecular formula C52H106O4 and a molecular weight of 795.42 g/mol. Its IUPAC name is 1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol.

Molecular Properties

Compound Name1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol
PubChem CID169296789
Molecular FormulaC52H106O4
Molecular Weight795.42 g/mol
Exact Mass794.81
IUPAC Name1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(COCCOCCCCCCCCCCCCCCCCCCCCCC)OCC(C)O
InChIInChI=1S/C52H106O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-52(56-49-51(3)53)50-55-48-47-54-46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-5-2/h51-53H,4-50H2,1-3H3
InChIKeyJPZSLSMQLJZACW-UHFFFAOYSA-N
XLogP17.21
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds51
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.42
LogP ≤ 517.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-butoxyethoxy)pentadecan-2-yloxy]pentadecan-2-ol
CID 169296847
1-(2-dodecoxydecoxy)dodecane
CID 175347971
(2S)-1-octoxypropan-2-ol
CID 55250295
1-tridecoxypropan-2-ol
CID 19798268
1-(1-hexoxypropan-2-yloxy)propan-2-ol
CID 22182175
1-butoxypropan-2-ol;1-hexoxypropan-2-ol
CID 158093750
1-[1-(1-heptoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol
CID 90302179
1-(2-heptadecoxyethoxy)hexadecan-1-ol
CID 164522855
22-butoxydocosan-2-ol
CID 88608244
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
1-(1,3-dioctoxypropan-2-yloxy)-3-octoxypropan-2-ol
CID 87462950
1-octoxydecan-2-ol
CID 57119039

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol?
The IUPAC name of 1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol (CID 169296789) is 1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol.
What is the SMILES notation for 1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol?
The canonical SMILES for 1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol is CCCCCCCCCCCCCCCCCCCCCCCC(COCCOCCCCCCCCCCCCCCCCCCCCCC)OCC(C)O.
What is the InChIKey of 1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol?
The InChIKey is JPZSLSMQLJZACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H106O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-52(56-49-51(3)53)50-55-48-47-54-46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-5-2/h51-53H,4-50H2,1-3H3.
What are the key properties of 1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol?
1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol has a molecular weight of 795.42 g/mol, XLogP of 17.21, 51 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-docosoxyethoxy)pentacosan-2-yloxy]propan-2-ol is sourced from PubChem (CID 169296789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).