(1-ethoxy-2-icosoxyethyl) dihydrogen phosphate

C24H51O6P — CID 174480283

IUPAC(1-ethoxy-2-icosoxyethyl) dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOCC(OCC)OP(=O)(O)O
InChIInChI=1S/C24H51O6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-23-24(29-4-2)30-31(25,26)27/h24H,3-23H2,1-2H3,(H2,25,26,27)
InChIKeyLRBWPVZPBDVXQJ-UHFFFAOYSA-N
MW466.64 g/mol
LogP7.52
Rot. Bonds25

About (1-ethoxy-2-icosoxyethyl) dihydrogen phosphate

(1-ethoxy-2-icosoxyethyl) dihydrogen phosphate (PubChem CID 174480283) has the molecular formula C24H51O6P and a molecular weight of 466.64 g/mol. Its IUPAC name is (1-ethoxy-2-icosoxyethyl) dihydrogen phosphate.

Molecular Properties

Compound Name(1-ethoxy-2-icosoxyethyl) dihydrogen phosphate
PubChem CID174480283
Molecular FormulaC24H51O6P
Molecular Weight466.64 g/mol
Exact Mass466.34
IUPAC Name(1-ethoxy-2-icosoxyethyl) dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOCC(OCC)OP(=O)(O)O
InChIInChI=1S/C24H51O6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-23-24(29-4-2)30-31(25,26)27/h24H,3-23H2,1-2H3,(H2,25,26,27)
InChIKeyLRBWPVZPBDVXQJ-UHFFFAOYSA-N
XLogP7.52
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-dodecoxy-3-octadecoxypropan-2-yl] dihydrogen phosphate
CID 21275871
(1-hydroxy-3-octadecoxypropan-2-yl) dihydrogen phosphate
CID 18943334
1-decoxypropan-2-yloxy dihydrogen phosphate
CID 18421173
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
[2-(5,5-diethoxypentoxy)-3-hexadecoxypropyl] propyl hydrogen phosphate
CID 58404338
1-(1,2-diethoxyethoxy)hexane
CID 173222858
phosphono dihydrogen phosphate;1-tridecoxytridecane
CID 174553837
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
potassium;hydride;1-nonoxynonane;phosphoric acid
CID 173401675
N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate
CID 174751487
2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
CID 72941562
ethoxyethane;hexadecyl dihydrogen phosphate
CID 87093984

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-2-icosoxyethyl) dihydrogen phosphate?
The IUPAC name of (1-ethoxy-2-icosoxyethyl) dihydrogen phosphate (CID 174480283) is (1-ethoxy-2-icosoxyethyl) dihydrogen phosphate.
What is the SMILES notation for (1-ethoxy-2-icosoxyethyl) dihydrogen phosphate?
The canonical SMILES for (1-ethoxy-2-icosoxyethyl) dihydrogen phosphate is CCCCCCCCCCCCCCCCCCCCOCC(OCC)OP(=O)(O)O.
What is the InChIKey of (1-ethoxy-2-icosoxyethyl) dihydrogen phosphate?
The InChIKey is LRBWPVZPBDVXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-23-24(29-4-2)30-31(25,26)27/h24H,3-23H2,1-2H3,(H2,25,26,27).
What are the key properties of (1-ethoxy-2-icosoxyethyl) dihydrogen phosphate?
(1-ethoxy-2-icosoxyethyl) dihydrogen phosphate has a molecular weight of 466.64 g/mol, XLogP of 7.52, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-2-icosoxyethyl) dihydrogen phosphate is sourced from PubChem (CID 174480283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).