2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate

C18H31O5P — CID 134605624

IUPAC2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate
SMILESCCCCCCCCCc1cccc(COCCOP(=O)(O)O)c1
InChIInChI=1S/C18H31O5P/c1-2-3-4-5-6-7-8-10-17-11-9-12-18(15-17)16-22-13-14-23-24(19,20)21/h9,11-12,15H,2-8,10,13-14,16H2,1H3,(H2,19,20,21)
InChIKeyLXLOEKVXHNVJLM-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.61
Rot. Bonds14

About 2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate

2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate (PubChem CID 134605624) has the molecular formula C18H31O5P and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate
PubChem CID134605624
Molecular FormulaC18H31O5P
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate
SMILESCCCCCCCCCc1cccc(COCCOP(=O)(O)O)c1
InChIInChI=1S/C18H31O5P/c1-2-3-4-5-6-7-8-10-17-11-9-12-18(15-17)16-22-13-14-23-24(19,20)21/h9,11-12,15H,2-8,10,13-14,16H2,1H3,(H2,19,20,21)
InChIKeyLXLOEKVXHNVJLM-UHFFFAOYSA-N
XLogP4.61
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.61
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'}

Analyze 2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate?
The IUPAC name of 2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate (CID 134605624) is 2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate is CCCCCCCCCc1cccc(COCCOP(=O)(O)O)c1.
What is the InChIKey of 2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate?
The InChIKey is LXLOEKVXHNVJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O5P/c1-2-3-4-5-6-7-8-10-17-11-9-12-18(15-17)16-22-13-14-23-24(19,20)21/h9,11-12,15H,2-8,10,13-14,16H2,1H3,(H2,19,20,21).
What are the key properties of 2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate?
2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate has a molecular weight of 358.42 g/mol, XLogP of 4.61, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nonylphenyl)methoxy]ethyl dihydrogen phosphate is sourced from PubChem (CID 134605624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).