1-phenylmethoxypropyl dihydrogen phosphate

C10H15O5P — CID 139431115

IUPAC1-phenylmethoxypropyl dihydrogen phosphate
SMILESCCC(OCc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C10H15O5P/c1-2-10(15-16(11,12)13)14-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,11,12,13)
InChIKeyHQPKSZUBWYYLBP-UHFFFAOYSA-N
MW246.20 g/mol
LogP2.05
Rot. Bonds6

About 1-phenylmethoxypropyl dihydrogen phosphate

1-phenylmethoxypropyl dihydrogen phosphate (PubChem CID 139431115) has the molecular formula C10H15O5P and a molecular weight of 246.20 g/mol. Its IUPAC name is 1-phenylmethoxypropyl dihydrogen phosphate.

Molecular Properties

Compound Name1-phenylmethoxypropyl dihydrogen phosphate
PubChem CID139431115
Molecular FormulaC10H15O5P
Molecular Weight246.20 g/mol
Exact Mass246.07
IUPAC Name1-phenylmethoxypropyl dihydrogen phosphate
SMILESCCC(OCc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C10H15O5P/c1-2-10(15-16(11,12)13)14-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,11,12,13)
InChIKeyHQPKSZUBWYYLBP-UHFFFAOYSA-N
XLogP2.05
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-phenylmethoxypropyl 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

Related Compounds

[phenyl(phenylmethoxy)methyl] dihydrogen phosphate
CID 67285641
1-phenylmethoxyethylphosphonic acid
CID 174787824
2-phenylmethoxybutanoic acid
CID 11816388
2-ethoxy-2-phenylmethoxyethanol
CID 57263714
3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
benzyl dihydrogen phosphate;ethoxyethane
CID 67119526
(4S)-5-methyl-4-phenylmethoxyheptan-2-one
CID 146230223
[(3R)-4-octadecoxy-3-phenylmethoxybutan-2-yl] dihydrogen phosphate
CID 175428237
1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate
CID 139431134
(2S,3S)-3-methyl-2-phenylmethoxypentanal
CID 86607759
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
benzyl tert-butyl hydrogen phosphate
CID 140989025

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxypropyl dihydrogen phosphate?
The IUPAC name of 1-phenylmethoxypropyl dihydrogen phosphate (CID 139431115) is 1-phenylmethoxypropyl dihydrogen phosphate.
What is the SMILES notation for 1-phenylmethoxypropyl dihydrogen phosphate?
The canonical SMILES for 1-phenylmethoxypropyl dihydrogen phosphate is CCC(OCc1ccccc1)OP(=O)(O)O.
What is the InChIKey of 1-phenylmethoxypropyl dihydrogen phosphate?
The InChIKey is HQPKSZUBWYYLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O5P/c1-2-10(15-16(11,12)13)14-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,11,12,13).
What are the key properties of 1-phenylmethoxypropyl dihydrogen phosphate?
1-phenylmethoxypropyl dihydrogen phosphate has a molecular weight of 246.20 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxypropyl dihydrogen phosphate is sourced from PubChem (CID 139431115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).