2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid

C23H42O10P2 — CID 177263417

IUPAC2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid
SMILESCCC(C)CC(CCOCCOCC(COCCP(=O)(O)O)OCCP(=O)(O)O)c1ccccc1
InChIInChI=1S/C23H42O10P2/c1-3-20(2)17-22(21-7-5-4-6-8-21)9-10-30-11-12-31-18-23(33-14-16-35(27,28)29)19-32-13-15-34(24,25)26/h4-8,20,22-23H,3,9-19H2,1-2H3,(H2,24,25,26)(H2,27,28,29)
InChIKeyAMNVKKJOLMFDTG-UHFFFAOYSA-N
MW540.53 g/mol
LogP3.39
Rot. Bonds21

About 2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid

2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid (PubChem CID 177263417) has the molecular formula C23H42O10P2 and a molecular weight of 540.53 g/mol. Its IUPAC name is 2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid.

Molecular Properties

Compound Name2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid
PubChem CID177263417
Molecular FormulaC23H42O10P2
Molecular Weight540.53 g/mol
Exact Mass540.23
IUPAC Name2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid
SMILESCCC(C)CC(CCOCCOCC(COCCP(=O)(O)O)OCCP(=O)(O)O)c1ccccc1
InChIInChI=1S/C23H42O10P2/c1-3-20(2)17-22(21-7-5-4-6-8-21)9-10-30-11-12-31-18-23(33-14-16-35(27,28)29)19-32-13-15-34(24,25)26/h4-8,20,22-23H,3,9-19H2,1-2H3,(H2,24,25,26)(H2,27,28,29)
InChIKeyAMNVKKJOLMFDTG-UHFFFAOYSA-N
XLogP3.39
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(4-methyl-2-phenylhexyl) dihydrogen phosphate
CID 59746070
ethane;methane;5-methylheptan-3-ylbenzene
CID 168921698
1-(2-ethylhexoxy)-6-methyl-4-phenyloctan-2-ol
CID 130397650
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,4,6-trimethyloctane;1-phenylethanone
CID 161226178
5-methyl-3-phenylnonan-1-ol
CID 145204156
3-[6-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-10-methyl-4,8-diphenyl-1-(3-triethoxysilylpropoxy)dodecan-2-yl]oxypropyl-triethoxysilane
CID 140862922
7-(2-methoxyethoxy)heptan-3-ylbenzene
CID 59850685
2,3-bis[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxymethylbenzene
CID 139525451
[4-(2-ethoxyethoxy)-3-phenylbutyl] hydrogen carbonate
CID 90300540
4-butoxy-2-phenylbutan-1-amine
CID 65429103
[amino(phenyl)methyl]-butan-2-yloxyphosphinic acid
CID 87221118
N-ethyl-4-(2-methoxyethoxy)-2-phenylbutan-1-amine
CID 65430591

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid?
The IUPAC name of 2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid (CID 177263417) is 2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid.
What is the SMILES notation for 2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid?
The canonical SMILES for 2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid is CCC(C)CC(CCOCCOCC(COCCP(=O)(O)O)OCCP(=O)(O)O)c1ccccc1.
What is the InChIKey of 2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid?
The InChIKey is AMNVKKJOLMFDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O10P2/c1-3-20(2)17-22(21-7-5-4-6-8-21)9-10-30-11-12-31-18-23(33-14-16-35(27,28)29)19-32-13-15-34(24,25)26/h4-8,20,22-23H,3,9-19H2,1-2H3,(H2,24,25,26)(H2,27,28,29).
What are the key properties of 2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid?
2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid has a molecular weight of 540.53 g/mol, XLogP of 3.39, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-methyl-3-phenylheptoxy)ethoxy]-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic acid is sourced from PubChem (CID 177263417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).