bis[3-(2-ethoxyethoxycarbonyl)pentan-3-yloxy]-oxophosphanium

C20H38O9P+ — CID 57099100

IUPACbis[3-(2-ethoxyethoxycarbonyl)pentan-3-yloxy]-oxophosphanium
SMILESCCOCCOC(=O)C(CC)(CC)O[P+](=O)OC(CC)(CC)C(=O)OCCOCC
InChIInChI=1S/C20H38O9P/c1-7-19(8-2,17(21)26-15-13-24-11-5)28-30(23)29-20(9-3,10-4)18(22)27-16-14-25-12-6/h7-16H2,1-6H3/q+1
InChIKeyLRBQNTZGYQHFIX-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.95
Rot. Bonds18

About bis[3-(2-ethoxyethoxycarbonyl)pentan-3-yloxy]-oxophosphanium

bis[3-(2-ethoxyethoxycarbonyl)pentan-3-yloxy]-oxophosphanium (PubChem CID 57099100) has the molecular formula C20H38O9P+ and a molecular weight of 453.49 g/mol. Its IUPAC name is bis[3-(2-ethoxyethoxycarbonyl)pentan-3-yloxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-(2-ethoxyethoxycarbonyl)pentan-3-yloxy]-oxophosphanium
PubChem CID57099100
Molecular FormulaC20H38O9P+
Molecular Weight453.49 g/mol
Exact Mass453.22
IUPAC Namebis[3-(2-ethoxyethoxycarbonyl)pentan-3-yloxy]-oxophosphanium
SMILESCCOCCOC(=O)C(CC)(CC)O[P+](=O)OC(CC)(CC)C(=O)OCCOCC
InChIInChI=1S/C20H38O9P/c1-7-19(8-2,17(21)26-15-13-24-11-5)28-30(23)29-20(9-3,10-4)18(22)27-16-14-25-12-6/h7-16H2,1-6H3/q+1
InChIKeyLRBQNTZGYQHFIX-UHFFFAOYSA-N
XLogP3.95
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

bis(2-ethoxyethyl) 2-ethyl-2-methylpropanedioate
CID 101278782
3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate
CID 91696123
2-ethoxyethyl 2,2,2-trifluoroacetate
CID 71672713
2-(2-ethoxyethoxy)ethyl 2,2,2-trifluoroacetate
CID 10799452
bis[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl] carbonate
CID 123756469
2-ethoxyethyl 2-amino-2-phenylpropanoate
CID 62488733
bis[2-(2-ethoxyethoxy)ethyl] propanedioate
CID 164851647
2-(2-ethoxyethoxy)ethoxymethanethioic S-acid
CID 87914074
2-[2-(2-ethoxyethoxy)ethoxy]ethyl carbonate
CID 131718681
2-[2-(2-ethoxyethoxy)ethoxy]ethyl 2-hexyl-2-methyloctanoate
CID 155411368
N-(2-amino-2-methylpropyl)-2-(2-ethoxyethoxy)acetamide
CID 119626722
acetic acid;1,2-diethoxyethane;ethane-1,2-diamine
CID 161203479

Frequently Asked Questions

What is the IUPAC name of bis[3-(2-ethoxyethoxycarbonyl)pentan-3-yloxy]-oxophosphanium?
The IUPAC name of bis[3-(2-ethoxyethoxycarbonyl)pentan-3-yloxy]-oxophosphanium (CID 57099100) is bis[3-(2-ethoxyethoxycarbonyl)pentan-3-yloxy]-oxophosphanium.
What is the SMILES notation for bis[3-(2-ethoxyethoxycarbonyl)pentan-3-yloxy]-oxophosphanium?
The canonical SMILES for bis[3-(2-ethoxyethoxycarbonyl)pentan-3-yloxy]-oxophosphanium is CCOCCOC(=O)C(CC)(CC)O[P+](=O)OC(CC)(CC)C(=O)OCCOCC.
What is the InChIKey of bis[3-(2-ethoxyethoxycarbonyl)pentan-3-yloxy]-oxophosphanium?
The InChIKey is LRBQNTZGYQHFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O9P/c1-7-19(8-2,17(21)26-15-13-24-11-5)28-30(23)29-20(9-3,10-4)18(22)27-16-14-25-12-6/h7-16H2,1-6H3/q+1.
What are the key properties of bis[3-(2-ethoxyethoxycarbonyl)pentan-3-yloxy]-oxophosphanium?
bis[3-(2-ethoxyethoxycarbonyl)pentan-3-yloxy]-oxophosphanium has a molecular weight of 453.49 g/mol, XLogP of 3.95, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-ethoxyethoxycarbonyl)pentan-3-yloxy]-oxophosphanium is sourced from PubChem (CID 57099100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).