2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate

C13H29O8P — CID 87083986

IUPAC2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
SMILESCC(C)(C)COCCOCCOCCOCCOP(=O)(O)O
InChIInChI=1S/C13H29O8P/c1-13(2,3)12-20-9-8-18-5-4-17-6-7-19-10-11-21-22(14,15)16/h4-12H2,1-3H3,(H2,14,15,16)
InChIKeyNTSPCCAYZOHMFZ-UHFFFAOYSA-N
MW344.34 g/mol
LogP1.21
Rot. Bonds14

About 2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate

2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate (PubChem CID 87083986) has the molecular formula C13H29O8P and a molecular weight of 344.34 g/mol. Its IUPAC name is 2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
PubChem CID87083986
Molecular FormulaC13H29O8P
Molecular Weight344.34 g/mol
Exact Mass344.16
IUPAC Name2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate
SMILESCC(C)(C)COCCOCCOCCOCCOP(=O)(O)O
InChIInChI=1S/C13H29O8P/c1-13(2,3)12-20-9-8-18-5-4-17-6-7-19-10-11-21-22(14,15)16/h4-12H2,1-3H3,(H2,14,15,16)
InChIKeyNTSPCCAYZOHMFZ-UHFFFAOYSA-N
XLogP1.21
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.21
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate?
The IUPAC name of 2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate (CID 87083986) is 2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate is CC(C)(C)COCCOCCOCCOCCOP(=O)(O)O.
What is the InChIKey of 2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate?
The InChIKey is NTSPCCAYZOHMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29O8P/c1-13(2,3)12-20-9-8-18-5-4-17-6-7-19-10-11-21-22(14,15)16/h4-12H2,1-3H3,(H2,14,15,16).
What are the key properties of 2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate?
2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate has a molecular weight of 344.34 g/mol, XLogP of 1.21, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethyl dihydrogen phosphate is sourced from PubChem (CID 87083986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).