1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane

C23H49O5P — CID 57288612

IUPAC1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane
SMILESCCCCCCCCCCCCCCCCOCC(CCOP(C)(=O)OC)OC
InChIInChI=1S/C23H49O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-22-23(25-2)19-21-28-29(4,24)26-3/h23H,5-22H2,1-4H3
InChIKeyZIYLAMIRVRURRN-UHFFFAOYSA-N
MW436.61 g/mol
LogP7.38
Rot. Bonds23

About 1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane

1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane (PubChem CID 57288612) has the molecular formula C23H49O5P and a molecular weight of 436.61 g/mol. Its IUPAC name is 1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane.

Molecular Properties

Compound Name1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane
PubChem CID57288612
Molecular FormulaC23H49O5P
Molecular Weight436.61 g/mol
Exact Mass436.33
IUPAC Name1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane
SMILESCCCCCCCCCCCCCCCCOCC(CCOP(C)(=O)OC)OC
InChIInChI=1S/C23H49O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-22-23(25-2)19-21-28-29(4,24)26-3/h23H,5-22H2,1-4H3
InChIKeyZIYLAMIRVRURRN-UHFFFAOYSA-N
XLogP7.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.61
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
[(3R)-4-hexadecoxy-3-methoxybutyl]phosphonic acid
CID 10364120
(3S)-4-hexadecoxy-3-methoxybutan-1-ol
CID 11393808
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
1-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
CID 54309775
methane;1-(2-methoxybutoxy)hexadecane
CID 161162906
2-hydroxy-2-[methoxy-[(2S)-2-methoxy-3-octadecoxypropoxy]phosphoryl]acetaldehyde
CID 58681850
(4-hexadecoxy-3-methoxybutyl)-(2-pyridin-1-ium-1-ylethoxy)phosphinate
CID 10324160
1-[methyl(octoxy)phosphoryl]oxyoctane
CID 15779
dihydroxy-[(2R)-2-methoxy-3-octadecoxypropoxy]-sulfanylidene-λ5-phosphane
CID 71719457
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane?
The IUPAC name of 1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane (CID 57288612) is 1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane.
What is the SMILES notation for 1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane?
The canonical SMILES for 1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane is CCCCCCCCCCCCCCCCOCC(CCOP(C)(=O)OC)OC.
What is the InChIKey of 1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane?
The InChIKey is ZIYLAMIRVRURRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-22-23(25-2)19-21-28-29(4,24)26-3/h23H,5-22H2,1-4H3.
What are the key properties of 1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane?
1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane has a molecular weight of 436.61 g/mol, XLogP of 7.38, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-[methoxy(methyl)phosphoryl]oxybutoxy]hexadecane is sourced from PubChem (CID 57288612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).