1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate

C30H55O8P — CID 122613122

IUPAC1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCC(COCCOCCOCCOc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C30H55O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-30(38-39(31,32)33)28-36-25-24-34-22-23-35-26-27-37-29-19-17-15-18-20-29/h15,17-20,30H,2-14,16,21-28H2,1H3,(H2,31,32,33)
InChIKeyMPPKZHQVCRONCS-UHFFFAOYSA-N
MW574.74 g/mol
LogP7.46
Rot. Bonds29

About 1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate

1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate (PubChem CID 122613122) has the molecular formula C30H55O8P and a molecular weight of 574.74 g/mol. Its IUPAC name is 1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate
PubChem CID122613122
Molecular FormulaC30H55O8P
Molecular Weight574.74 g/mol
Exact Mass574.36
IUPAC Name1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCC(COCCOCCOCCOc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C30H55O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-30(38-39(31,32)33)28-36-25-24-34-22-23-35-26-27-37-29-19-17-15-18-20-29/h15,17-20,30H,2-14,16,21-28H2,1H3,(H2,31,32,33)
InChIKeyMPPKZHQVCRONCS-UHFFFAOYSA-N
XLogP7.46
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 57.46
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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Related Compounds

1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate
CID 122612198
1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate
CID 122613231
1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate
CID 122612212
1-phenoxydecan-2-yl dihydrogen phosphate
CID 122612592
2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate
CID 151774645
2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150186674
2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150437630
1,1-diphenyldecan-3-yl dihydrogen phosphate
CID 141070435
2-dodecoxyethoxybenzene
CID 67831231
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214
bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate
CID 139880754
2-pentoxyethoxybenzene
CID 54431229

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate?
The IUPAC name of 1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate (CID 122613122) is 1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate?
The canonical SMILES for 1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate is CCCCCCCCCCCCCCCCC(COCCOCCOCCOc1ccccc1)OP(=O)(O)O.
What is the InChIKey of 1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate?
The InChIKey is MPPKZHQVCRONCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-30(38-39(31,32)33)28-36-25-24-34-22-23-35-26-27-37-29-19-17-15-18-20-29/h15,17-20,30H,2-14,16,21-28H2,1H3,(H2,31,32,33).
What are the key properties of 1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate?
1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate has a molecular weight of 574.74 g/mol, XLogP of 7.46, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate is sourced from PubChem (CID 122613122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).