2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol

C27H55FO3 — CID 10671023

IUPAC2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCOCC(CO)OCCCCCCCC[18F]
InChIInChI=1S/C27H55FO3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-23-30-26-27(25-29)31-24-21-18-15-13-16-19-22-28/h27,29H,2-26H2,1H3/i28-1
InChIKeyIJOZQANTSZIVLZ-GLOFJIOZSA-N
MW445.73 g/mol
LogP8.17
Rot. Bonds27

About 2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol

2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol (PubChem CID 10671023) has the molecular formula C27H55FO3 and a molecular weight of 445.73 g/mol. Its IUPAC name is 2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol.

Molecular Properties

Compound Name2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol
PubChem CID10671023
Molecular FormulaC27H55FO3
Molecular Weight445.73 g/mol
Exact Mass445.42
IUPAC Name2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCOCC(CO)OCCCCCCCC[18F]
InChIInChI=1S/C27H55FO3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-23-30-26-27(25-29)31-24-21-18-15-13-16-19-22-28/h27,29H,2-26H2,1H3/i28-1
InChIKeyIJOZQANTSZIVLZ-GLOFJIOZSA-N
XLogP8.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
3-(3-hydroxy-2-octadecoxypropoxy)-2-octadecoxypropan-1-ol
CID 25022460
N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol
CID 172690402
(2S)-3-methoxy-2-octadecoxypropan-1-ol
CID 22837281
methanesulfonic acid;3-octadecoxy-2-pentoxypropan-1-ol
CID 71325331
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
2-hexadecoxypropane-1,3-diol
CID 12924931
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017

Frequently Asked Questions

What is the IUPAC name of 2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol?
The IUPAC name of 2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol (CID 10671023) is 2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol.
What is the SMILES notation for 2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol?
The canonical SMILES for 2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol is CCCCCCCCCCCCCCCCOCC(CO)OCCCCCCCC[18F].
What is the InChIKey of 2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol?
The InChIKey is IJOZQANTSZIVLZ-GLOFJIOZSA-N. The full InChI is InChI=1S/C27H55FO3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-23-30-26-27(25-29)31-24-21-18-15-13-16-19-22-28/h27,29H,2-26H2,1H3/i28-1.
What are the key properties of 2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol?
2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol has a molecular weight of 445.73 g/mol, XLogP of 8.17, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-(18F)fluorooctoxy)-3-hexadecoxypropan-1-ol is sourced from PubChem (CID 10671023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).