[7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid

C24H47O5P — CID 20805195

IUPAC[7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid
SMILESC=CC(C=C)(CCCCCO)CCCCOCCCCC(CC)(CC)OP(C)(=O)O
InChIInChI=1S/C24H47O5P/c1-6-23(7-2,17-11-10-14-20-25)18-12-15-21-28-22-16-13-19-24(8-3,9-4)29-30(5,26)27/h6-7,25H,1-2,8-22H2,3-5H3,(H,26,27)
InChIKeyOEDOUHAGNSOUGG-UHFFFAOYSA-N
MW446.61 g/mol
LogP6.65
Rot. Bonds21

About [7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid

[7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid (PubChem CID 20805195) has the molecular formula C24H47O5P and a molecular weight of 446.61 g/mol. Its IUPAC name is [7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid
PubChem CID20805195
Molecular FormulaC24H47O5P
Molecular Weight446.61 g/mol
Exact Mass446.32
IUPAC Name[7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid
SMILESC=CC(C=C)(CCCCCO)CCCCOCCCCC(CC)(CC)OP(C)(=O)O
InChIInChI=1S/C24H47O5P/c1-6-23(7-2,17-11-10-14-20-25)18-12-15-21-28-22-16-13-19-24(8-3,9-4)29-30(5,26)27/h6-7,25H,1-2,8-22H2,3-5H3,(H,26,27)
InChIKeyOEDOUHAGNSOUGG-UHFFFAOYSA-N
XLogP6.65
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid
CID 20805256
[6-(10-hydroxy-5,5-dimethyldecoxy)-2-methylhexan-2-yl] dihydrogen phosphate
CID 23390820
[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
CID 23390840
10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid
CID 22606693
[2,4-diethyl-6-(5-ethyl-5-phosphonooxyheptoxy)hexyl] dihydrogen phosphate
CID 87842908
5-octoxypentan-1-ol
CID 22407981
9-nonoxynonan-1-ol
CID 57318642
4-[6-(3-hydroxypropoxy)hexoxy]butan-1-ol
CID 90752305
6-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]hexan-1-ol
CID 71402387
8-[2-(2-methoxyethoxy)ethoxy]octan-1-ol
CID 23043534
1-dodecoxydodecane;ethane-1,2-diol;ethene
CID 173013653
ethane-1,2-diol;ethene;1-heptoxyheptane
CID 87122175

Frequently Asked Questions

What is the IUPAC name of [7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid?
The IUPAC name of [7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid (CID 20805195) is [7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid.
What is the SMILES notation for [7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid?
The canonical SMILES for [7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid is C=CC(C=C)(CCCCCO)CCCCOCCCCC(CC)(CC)OP(C)(=O)O.
What is the InChIKey of [7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid?
The InChIKey is OEDOUHAGNSOUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47O5P/c1-6-23(7-2,17-11-10-14-20-25)18-12-15-21-28-22-16-13-19-24(8-3,9-4)29-30(5,26)27/h6-7,25H,1-2,8-22H2,3-5H3,(H,26,27).
What are the key properties of [7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid?
[7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid has a molecular weight of 446.61 g/mol, XLogP of 6.65, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[5,5-bis(ethenyl)-10-hydroxydecoxy]-3-ethylheptan-3-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 20805195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).