[2-[2-[2-[2-(3-formylphenoxy)ethoxy]ethoxy]ethoxy]-1-hydroxy-1-phosphorosoethyl]-hydroxy-oxophosphanium

C15H21O9P2+ — CID 90087163

IUPAC[2-[2-[2-[2-(3-formylphenoxy)ethoxy]ethoxy]ethoxy]-1-hydroxy-1-phosphorosoethyl]-hydroxy-oxophosphanium
SMILESO=Cc1cccc(OCCOCCOCCOCC(O)(P=O)[P+](=O)O)c1
InChIInChI=1S/C15H20O9P2/c16-11-13-2-1-3-14(10-13)24-9-8-22-5-4-21-6-7-23-12-15(17,25-18)26(19)20/h1-3,10-11,17H,4-9,12H2/p+1
InChIKeyQBLCIOROLOCEGC-UHFFFAOYSA-O
MW407.27 g/mol
LogP1.60
Rot. Bonds15

About [2-[2-[2-[2-(3-formylphenoxy)ethoxy]ethoxy]ethoxy]-1-hydroxy-1-phosphorosoethyl]-hydroxy-oxophosphanium

[2-[2-[2-[2-(3-formylphenoxy)ethoxy]ethoxy]ethoxy]-1-hydroxy-1-phosphorosoethyl]-hydroxy-oxophosphanium (PubChem CID 90087163) has the molecular formula C15H21O9P2+ and a molecular weight of 407.27 g/mol. Its IUPAC name is [2-[2-[2-[2-(3-formylphenoxy)ethoxy]ethoxy]ethoxy]-1-hydroxy-1-phosphorosoethyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[2-[2-[2-[2-(3-formylphenoxy)ethoxy]ethoxy]ethoxy]-1-hydroxy-1-phosphorosoethyl]-hydroxy-oxophosphanium
PubChem CID90087163
Molecular FormulaC15H21O9P2+
Molecular Weight407.27 g/mol
Exact Mass407.07
IUPAC Name[2-[2-[2-[2-(3-formylphenoxy)ethoxy]ethoxy]ethoxy]-1-hydroxy-1-phosphorosoethyl]-hydroxy-oxophosphanium
SMILESO=Cc1cccc(OCCOCCOCCOCC(O)(P=O)[P+](=O)O)c1
InChIInChI=1S/C15H20O9P2/c16-11-13-2-1-3-14(10-13)24-9-8-22-5-4-21-6-7-23-12-15(17,25-18)26(19)20/h1-3,10-11,17H,4-9,12H2/p+1
InChIKeyQBLCIOROLOCEGC-UHFFFAOYSA-O
XLogP1.60
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 87722471
3-(3-oxopropoxy)benzaldehyde
CID 63040628
3-(3,3,3-trifluoropropoxy)benzaldehyde
CID 21071509
3-(2-methylsulfanyloxyethoxy)benzaldehyde
CID 143732279
methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate
CID 18526173
3-butoxybenzaldehyde;ethane
CID 91380350
3-(5-phenylmethoxypentoxy)benzaldehyde
CID 86637621
3-(3,3-difluoropropoxy)benzaldehyde
CID 83854624
3-(fluoromethoxy)benzaldehyde
CID 22718686
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
3-[2-(2-methylphenoxy)ethoxy]benzaldehyde
CID 2295834
(E)-3-[3-[2-[2-[2-[2-[2-[(4-bromophenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]prop-2-enal
CID 177457549

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[2-(3-formylphenoxy)ethoxy]ethoxy]ethoxy]-1-hydroxy-1-phosphorosoethyl]-hydroxy-oxophosphanium?
The IUPAC name of [2-[2-[2-[2-(3-formylphenoxy)ethoxy]ethoxy]ethoxy]-1-hydroxy-1-phosphorosoethyl]-hydroxy-oxophosphanium (CID 90087163) is [2-[2-[2-[2-(3-formylphenoxy)ethoxy]ethoxy]ethoxy]-1-hydroxy-1-phosphorosoethyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [2-[2-[2-[2-(3-formylphenoxy)ethoxy]ethoxy]ethoxy]-1-hydroxy-1-phosphorosoethyl]-hydroxy-oxophosphanium?
The canonical SMILES for [2-[2-[2-[2-(3-formylphenoxy)ethoxy]ethoxy]ethoxy]-1-hydroxy-1-phosphorosoethyl]-hydroxy-oxophosphanium is O=Cc1cccc(OCCOCCOCCOCC(O)(P=O)[P+](=O)O)c1.
What is the InChIKey of [2-[2-[2-[2-(3-formylphenoxy)ethoxy]ethoxy]ethoxy]-1-hydroxy-1-phosphorosoethyl]-hydroxy-oxophosphanium?
The InChIKey is QBLCIOROLOCEGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20O9P2/c16-11-13-2-1-3-14(10-13)24-9-8-22-5-4-21-6-7-23-12-15(17,25-18)26(19)20/h1-3,10-11,17H,4-9,12H2/p+1.
What are the key properties of [2-[2-[2-[2-(3-formylphenoxy)ethoxy]ethoxy]ethoxy]-1-hydroxy-1-phosphorosoethyl]-hydroxy-oxophosphanium?
[2-[2-[2-[2-(3-formylphenoxy)ethoxy]ethoxy]ethoxy]-1-hydroxy-1-phosphorosoethyl]-hydroxy-oxophosphanium has a molecular weight of 407.27 g/mol, XLogP of 1.60, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[2-(3-formylphenoxy)ethoxy]ethoxy]ethoxy]-1-hydroxy-1-phosphorosoethyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 90087163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).