2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate

C27H49O7P — CID 150437630

IUPAC2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(COCCOCCOP(=O)(O)O)Oc1ccccc1
InChIInChI=1S/C27H49O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-27(34-26-18-16-14-17-19-26)25-32-22-21-31-23-24-33-35(28,29)30/h14,16-19,27H,2-13,15,20-25H2,1H3,(H2,28,29,30)
InChIKeyHLCBGXSVYACLQD-UHFFFAOYSA-N
MW516.66 g/mol
LogP7.06
Rot. Bonds25

About 2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate

2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate (PubChem CID 150437630) has the molecular formula C27H49O7P and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
PubChem CID150437630
Molecular FormulaC27H49O7P
Molecular Weight516.66 g/mol
Exact Mass516.32
IUPAC Name2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(COCCOCCOP(=O)(O)O)Oc1ccccc1
InChIInChI=1S/C27H49O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-27(34-26-18-16-14-17-19-26)25-32-22-21-31-23-24-33-35(28,29)30/h14,16-19,27H,2-13,15,20-25H2,1H3,(H2,28,29,30)
InChIKeyHLCBGXSVYACLQD-UHFFFAOYSA-N
XLogP7.06
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Belfosdil
CID 72122
Diethyl 4-Methoxyphenyl Phosphate
CID 11207678
Octadecyl phenyl ether
CID 292601
Lauryl phenyl ether
CID 294549
Dipotassium 2-phenoxyethyl phosphate
CID 103371
3,6,9,12,15,18-Hexaoxaeicosan-1-ol, 20-(dinonylphenoxy)-, 1-(dihydrogen phosphate)
CID 105314
3,6,9,12,15,18,21,24-Octaoxahexacosan-1-ol, 26-(nonylphenoxy)-, hydrogen phosphate
CID 105316
1,1'-[1,12-Dodecanediylbis(oxy)]bisbenzene
CID 11051218
{1-[3-(Decyloxy)phenyl]-2-phosphonodecan-2-yl}phosphonic acid
CID 25023884
2-{2-[2-(2-Phosphonophenoxy)ethoxy]ethoxy}phenylphosphonic acid
CID 3107585
Ethoxy[2-(2-{2-[ethoxy(hydroxy)phosphoryl]phenoxy}ethoxy)phenyl]phosphinic acid
CID 9550494
Octyl phenyl ether
CID 74558

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate?
The IUPAC name of 2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate (CID 150437630) is 2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate is CCCCCCCCCCCCCCCC(COCCOCCOP(=O)(O)O)Oc1ccccc1.
What is the InChIKey of 2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate?
The InChIKey is HLCBGXSVYACLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-27(34-26-18-16-14-17-19-26)25-32-22-21-31-23-24-33-35(28,29)30/h14,16-19,27H,2-13,15,20-25H2,1H3,(H2,28,29,30).
What are the key properties of 2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate?
2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate has a molecular weight of 516.66 g/mol, XLogP of 7.06, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate is sourced from PubChem (CID 150437630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).