3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid

C21H43O7P — CID 22606858

IUPAC3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid
SMILESCCC(CC)(CCCCOCCCCC(CC)(CC)CC(=O)O)COP(=O)(O)O
InChIInChI=1S/C21H43O7P/c1-5-20(6-2,17-19(22)23)13-9-11-15-27-16-12-10-14-21(7-3,8-4)18-28-29(24,25)26/h5-18H2,1-4H3,(H,22,23)(H2,24,25,26)
InChIKeyQJCMIIBMPXSWTR-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.54
Rot. Bonds19

About 3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid

3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid (PubChem CID 22606858) has the molecular formula C21H43O7P and a molecular weight of 438.54 g/mol. Its IUPAC name is 3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid.

Molecular Properties

Compound Name3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid
PubChem CID22606858
Molecular FormulaC21H43O7P
Molecular Weight438.54 g/mol
Exact Mass438.27
IUPAC Name3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid
SMILESCCC(CC)(CCCCOCCCCC(CC)(CC)CC(=O)O)COP(=O)(O)O
InChIInChI=1S/C21H43O7P/c1-5-20(6-2,17-19(22)23)13-9-11-15-27-16-12-10-14-21(7-3,8-4)18-28-29(24,25)26/h5-18H2,1-4H3,(H,22,23)(H2,24,25,26)
InChIKeyQJCMIIBMPXSWTR-UHFFFAOYSA-N
XLogP5.54
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid
CID 22606631
[8-(5,5-diethyl-7-phosphonooxyheptoxy)-4,4-diethyloctyl] dihydrogen phosphate
CID 22085323
[9-(5,5-diethyloctoxy)-5,5-diethylnonyl] dihydrogen phosphate;[8-(5,5-diethyloctoxy)-4,4-diethyloctyl] dihydrogen phosphate
CID 90799141
2,2-bis(hydroxymethyl)nonyl dihydrogen phosphate
CID 87965684
2,2-bis(hydroxymethyl)decyl dihydrogen phosphate
CID 87965547
10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid
CID 22606693
[6-(7-hydroxy-5,5-dimethylheptoxy)-2,2-dimethylhexyl] dihydrogen phosphate
CID 22085314
[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342
2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
CID 18755950
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid
CID 22606779
[7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid
CID 20805256
3,3-di(tridecyl)pentanedioic acid
CID 141126442

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid?
The IUPAC name of 3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid (CID 22606858) is 3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid.
What is the SMILES notation for 3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid?
The canonical SMILES for 3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid is CCC(CC)(CCCCOCCCCC(CC)(CC)CC(=O)O)COP(=O)(O)O.
What is the InChIKey of 3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid?
The InChIKey is QJCMIIBMPXSWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43O7P/c1-5-20(6-2,17-19(22)23)13-9-11-15-27-16-12-10-14-21(7-3,8-4)18-28-29(24,25)26/h5-18H2,1-4H3,(H,22,23)(H2,24,25,26).
What are the key properties of 3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid?
3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid has a molecular weight of 438.54 g/mol, XLogP of 5.54, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid is sourced from PubChem (CID 22606858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).