2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate

C31H51O7P — CID 151025553

IUPAC2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(COCCOCCOP(=O)(O)O)Oc1cccc2ccccc12
InChIInChI=1S/C31H51O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-29(27-36-24-23-35-25-26-37-39(32,33)34)38-31-22-17-19-28-18-15-16-21-30(28)31/h15-19,21-22,29H,2-14,20,23-27H2,1H3,(H2,32,33,34)
InChIKeyLYYVPQGIAUGWSD-UHFFFAOYSA-N
MW566.72 g/mol
LogP8.21
Rot. Bonds25

About 2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate

2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate (PubChem CID 151025553) has the molecular formula C31H51O7P and a molecular weight of 566.72 g/mol. Its IUPAC name is 2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
PubChem CID151025553
Molecular FormulaC31H51O7P
Molecular Weight566.72 g/mol
Exact Mass566.34
IUPAC Name2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(COCCOCCOP(=O)(O)O)Oc1cccc2ccccc12
InChIInChI=1S/C31H51O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-29(27-36-24-23-35-25-26-37-39(32,33)34)38-31-22-17-19-28-18-15-16-21-30(28)31/h15-19,21-22,29H,2-14,20,23-27H2,1H3,(H2,32,33,34)
InChIKeyLYYVPQGIAUGWSD-UHFFFAOYSA-N
XLogP8.21
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 58.21
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate?
The IUPAC name of 2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate (CID 151025553) is 2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate is CCCCCCCCCCCCCCCC(COCCOCCOP(=O)(O)O)Oc1cccc2ccccc12.
What is the InChIKey of 2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate?
The InChIKey is LYYVPQGIAUGWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-29(27-36-24-23-35-25-26-37-39(32,33)34)38-31-22-17-19-28-18-15-16-21-30(28)31/h15-19,21-22,29H,2-14,20,23-27H2,1H3,(H2,32,33,34).
What are the key properties of 2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate?
2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate has a molecular weight of 566.72 g/mol, XLogP of 8.21, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate is sourced from PubChem (CID 151025553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).