7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid

C22H45O7P — CID 22606631

IUPAC7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid
SMILESCCC(CC)(CCCCOCCCCC(CC)(CC)CC(=O)O)CCOP(=O)(O)O
InChIInChI=1S/C22H45O7P/c1-5-21(6-2,15-18-29-30(25,26)27)13-9-11-16-28-17-12-10-14-22(7-3,8-4)19-20(23)24/h5-19H2,1-4H3,(H,23,24)(H2,25,26,27)
InChIKeyGMLAEOLLZMMFJP-UHFFFAOYSA-N
MW452.57 g/mol
LogP5.93
Rot. Bonds20

About 7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid

7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid (PubChem CID 22606631) has the molecular formula C22H45O7P and a molecular weight of 452.57 g/mol. Its IUPAC name is 7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid.

Molecular Properties

Compound Name7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid
PubChem CID22606631
Molecular FormulaC22H45O7P
Molecular Weight452.57 g/mol
Exact Mass452.29
IUPAC Name7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid
SMILESCCC(CC)(CCCCOCCCCC(CC)(CC)CC(=O)O)CCOP(=O)(O)O
InChIInChI=1S/C22H45O7P/c1-5-21(6-2,15-18-29-30(25,26)27)13-9-11-16-28-17-12-10-14-22(7-3,8-4)19-20(23)24/h5-19H2,1-4H3,(H,23,24)(H2,25,26,27)
InChIKeyGMLAEOLLZMMFJP-UHFFFAOYSA-N
XLogP5.93
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.57
LogP ≤ 55.93
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'}

Analyze 7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-diethyl-7-[5-ethyl-5-(phosphonooxymethyl)heptoxy]heptanoic acid
CID 22606858
[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
[7-(3,5-diethyl-9-hydroxynonoxy)-3,3-diethylheptyl] dihydrogen phosphate
CID 87842248
10-(5,5-diethyl-10-hydroxydecoxy)-6,6-diethyldecanoic acid
CID 22606693
[8-(5,5-dimethyl-9-phosphonooxynonoxy)-4,4-dimethyloctyl] dihydrogen phosphate
CID 22085342
[7-(8-hydroxy-5,5-dimethyloctoxy)-3,3-dimethylheptyl] dihydrogen phosphate
CID 23390840
[7-(5,5-diethyl-9-hydroxynonoxy)-3-ethylheptan-3-yl]oxy-methylphosphinic acid
CID 20805256
2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
CID 72941562
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid
CID 22606779
3-propoxypropyl dihydrogen phosphate
CID 87328262
dipotassium;2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 21118630

Frequently Asked Questions

What is the IUPAC name of 7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid?
The IUPAC name of 7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid (CID 22606631) is 7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid.
What is the SMILES notation for 7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid?
The canonical SMILES for 7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid is CCC(CC)(CCCCOCCCCC(CC)(CC)CC(=O)O)CCOP(=O)(O)O.
What is the InChIKey of 7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid?
The InChIKey is GMLAEOLLZMMFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45O7P/c1-5-21(6-2,15-18-29-30(25,26)27)13-9-11-16-28-17-12-10-14-22(7-3,8-4)19-20(23)24/h5-19H2,1-4H3,(H,23,24)(H2,25,26,27).
What are the key properties of 7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid?
7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid has a molecular weight of 452.57 g/mol, XLogP of 5.93, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,5-diethyl-7-phosphonooxyheptoxy)-3,3-diethylheptanoic acid is sourced from PubChem (CID 22606631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).