2-naphthalen-1-yloxynonadecyl dihydrogen phosphate

C29H47O5P — CID 150700579

IUPAC2-naphthalen-1-yloxynonadecyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(COP(=O)(O)O)Oc1cccc2ccccc12
InChIInChI=1S/C29H47O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27(25-33-35(30,31)32)34-29-24-19-21-26-20-17-18-23-28(26)29/h17-21,23-24,27H,2-16,22,25H2,1H3,(H2,30,31,32)
InChIKeyJLUBAFOJZJSSPH-UHFFFAOYSA-N
MW506.66 g/mol
LogP8.96
Rot. Bonds21

About 2-naphthalen-1-yloxynonadecyl dihydrogen phosphate

2-naphthalen-1-yloxynonadecyl dihydrogen phosphate (PubChem CID 150700579) has the molecular formula C29H47O5P and a molecular weight of 506.66 g/mol. Its IUPAC name is 2-naphthalen-1-yloxynonadecyl dihydrogen phosphate.

Molecular Properties

Compound Name2-naphthalen-1-yloxynonadecyl dihydrogen phosphate
PubChem CID150700579
Molecular FormulaC29H47O5P
Molecular Weight506.66 g/mol
Exact Mass506.32
IUPAC Name2-naphthalen-1-yloxynonadecyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(COP(=O)(O)O)Oc1cccc2ccccc12
InChIInChI=1S/C29H47O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27(25-33-35(30,31)32)34-29-24-19-21-26-20-17-18-23-28(26)29/h17-21,23-24,27H,2-16,22,25H2,1H3,(H2,30,31,32)
InChIKeyJLUBAFOJZJSSPH-UHFFFAOYSA-N
XLogP8.96
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-naphthalen-1-yloxytetradecyl dihydrogen phosphate
CID 158283775
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-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate
CID 172825589
bis(2-phenoxyundecyl) phosphono phosphate
CID 139670579
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150186674
2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate
CID 151774645
2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150437630
1-naphthalen-1-yloxyundecan-2-ol
CID 2793899
[2-naphthalen-1-yl-2-(octanethioylamino)ethyl] dihydrogen phosphate
CID 18339860
2-(2-naphthalen-1-yloxyethoxy)ethyl octadecyl hydrogen phosphate
CID 122612460

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yloxynonadecyl dihydrogen phosphate?
The IUPAC name of 2-naphthalen-1-yloxynonadecyl dihydrogen phosphate (CID 150700579) is 2-naphthalen-1-yloxynonadecyl dihydrogen phosphate.
What is the SMILES notation for 2-naphthalen-1-yloxynonadecyl dihydrogen phosphate?
The canonical SMILES for 2-naphthalen-1-yloxynonadecyl dihydrogen phosphate is CCCCCCCCCCCCCCCCCC(COP(=O)(O)O)Oc1cccc2ccccc12.
What is the InChIKey of 2-naphthalen-1-yloxynonadecyl dihydrogen phosphate?
The InChIKey is JLUBAFOJZJSSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-27(25-33-35(30,31)32)34-29-24-19-21-26-20-17-18-23-28(26)29/h17-21,23-24,27H,2-16,22,25H2,1H3,(H2,30,31,32).
What are the key properties of 2-naphthalen-1-yloxynonadecyl dihydrogen phosphate?
2-naphthalen-1-yloxynonadecyl dihydrogen phosphate has a molecular weight of 506.66 g/mol, XLogP of 8.96, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yloxynonadecyl dihydrogen phosphate is sourced from PubChem (CID 150700579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).