1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate

C21H37O6P — CID 139431134

IUPAC1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate
SMILESCCCCCCCCCCCOC(OC(CC)OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C21H37O6P/c1-3-5-6-7-8-9-10-11-15-18-25-21(19-16-13-12-14-17-19)26-20(4-2)27-28(22,23)24/h12-14,16-17,20-21H,3-11,15,18H2,1-2H3,(H2,22,23,24)
InChIKeyYHYJHTXSSRTREK-UHFFFAOYSA-N
MW416.50 g/mol
LogP6.09
Rot. Bonds17

About 1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate

1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate (PubChem CID 139431134) has the molecular formula C21H37O6P and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate.

Molecular Properties

Compound Name1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate
PubChem CID139431134
Molecular FormulaC21H37O6P
Molecular Weight416.50 g/mol
Exact Mass416.23
IUPAC Name1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate
SMILESCCCCCCCCCCCOC(OC(CC)OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C21H37O6P/c1-3-5-6-7-8-9-10-11-15-18-25-21(19-16-13-12-14-17-19)26-20(4-2)27-28(22,23)24/h12-14,16-17,20-21H,3-11,15,18H2,1-2H3,(H2,22,23,24)
InChIKeyYHYJHTXSSRTREK-UHFFFAOYSA-N
XLogP6.09
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

didecoxymethylbenzene
CID 150039155
sodium;hydride;1-phenyldodecyl dihydrogen phosphate
CID 174145365
1,1-diphenyldecan-3-yl dihydrogen phosphate
CID 141070435
bis[1-[phenyl(undecylperoxy)methoxy]propan-2-yl] hydrogen phosphate
CID 175868555
nonoxy(phenyl)methanol
CID 70405769
octadecoxy(phenyl)methanol
CID 141167921
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
1-pentoxypropylbenzene
CID 57033372
1-phenylmethoxypropyl dihydrogen phosphate
CID 139431115
1-phenyldodecoxy dihydrogen phosphate
CID 170335090
[phenyl(phosphonooxy)methyl] dihydrogen phosphate
CID 141454803
dodecoxy(phenyl)methanesulfonic acid
CID 87286296

Frequently Asked Questions

What is the IUPAC name of 1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate?
The IUPAC name of 1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate (CID 139431134) is 1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate.
What is the SMILES notation for 1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate?
The canonical SMILES for 1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate is CCCCCCCCCCCOC(OC(CC)OP(=O)(O)O)c1ccccc1.
What is the InChIKey of 1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate?
The InChIKey is YHYJHTXSSRTREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37O6P/c1-3-5-6-7-8-9-10-11-15-18-25-21(19-16-13-12-14-17-19)26-20(4-2)27-28(22,23)24/h12-14,16-17,20-21H,3-11,15,18H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate?
1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate has a molecular weight of 416.50 g/mol, XLogP of 6.09, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[phenyl(undecoxy)methoxy]propyl dihydrogen phosphate is sourced from PubChem (CID 139431134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).