2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate

C25H39O7P — CID 172825589

IUPAC2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate
SMILESCCCCCCCCCCCC(COCCOP(=O)(O)O)OOc1cccc2ccccc12
InChIInChI=1S/C25H39O7P/c1-2-3-4-5-6-7-8-9-10-16-23(21-29-19-20-30-33(26,27)28)31-32-25-18-13-15-22-14-11-12-17-24(22)25/h11-15,17-18,23H,2-10,16,19-21H2,1H3,(H2,26,27,28)
InChIKeyUUWANPHQQQJDAT-UHFFFAOYSA-N
MW482.55 g/mol
LogP6.57
Rot. Bonds19

About 2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate

2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate (PubChem CID 172825589) has the molecular formula C25H39O7P and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate
PubChem CID172825589
Molecular FormulaC25H39O7P
Molecular Weight482.55 g/mol
Exact Mass482.24
IUPAC Name2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate
SMILESCCCCCCCCCCCC(COCCOP(=O)(O)O)OOc1cccc2ccccc12
InChIInChI=1S/C25H39O7P/c1-2-3-4-5-6-7-8-9-10-16-23(21-29-19-20-30-33(26,27)28)31-32-25-18-13-15-22-14-11-12-17-24(22)25/h11-15,17-18,23H,2-10,16,19-21H2,1H3,(H2,26,27,28)
InChIKeyUUWANPHQQQJDAT-UHFFFAOYSA-N
XLogP6.57
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
CID 151025553
2-[2-(2-naphthalen-1-yloxyheptoxy)ethoxy]ethyl dihydrogen phosphate
CID 152717239
2-naphthalen-1-yloxytetradecyl dihydrogen phosphate
CID 158283775
2-naphthalen-1-yloxynonadecyl dihydrogen phosphate
CID 150700579
2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate
CID 151774645
2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150437630
2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150186674
2-(2-naphthalen-1-yloxyethoxy)ethyl octadecyl hydrogen phosphate
CID 122612460
2-[2-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]ethoxy]ethyl dihydrogen phosphate
CID 122611590
2-[2-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]ethoxy]ethyl pentyl hydrogen phosphate
CID 122610959
2-[2-(2-ethoxyethoxy)ethoxy]ethyl naphthalen-1-yloxy pentadecyl phosphate
CID 122611702
1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate
CID 122612212

Frequently Asked Questions

What is the IUPAC name of 2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate?
The IUPAC name of 2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate (CID 172825589) is 2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate.
What is the SMILES notation for 2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate?
The canonical SMILES for 2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate is CCCCCCCCCCCC(COCCOP(=O)(O)O)OOc1cccc2ccccc12.
What is the InChIKey of 2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate?
The InChIKey is UUWANPHQQQJDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39O7P/c1-2-3-4-5-6-7-8-9-10-16-23(21-29-19-20-30-33(26,27)28)31-32-25-18-13-15-22-14-11-12-17-24(22)25/h11-15,17-18,23H,2-10,16,19-21H2,1H3,(H2,26,27,28).
What are the key properties of 2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate?
2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate has a molecular weight of 482.55 g/mol, XLogP of 6.57, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate is sourced from PubChem (CID 172825589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).