bis(3-phenoxyundecan-2-yl) hydrogen phosphate

C34H55O6P — CID 139880759

IUPACbis(3-phenoxyundecan-2-yl) hydrogen phosphate
SMILESCCCCCCCCC(Oc1ccccc1)C(C)OP(=O)(O)OC(C)C(CCCCCCCC)Oc1ccccc1
InChIInChI=1S/C34H55O6P/c1-5-7-9-11-13-21-27-33(37-31-23-17-15-18-24-31)29(3)39-41(35,36)40-30(4)34(28-22-14-12-10-8-6-2)38-32-25-19-16-20-26-32/h15-20,23-26,29-30,33-34H,5-14,21-22,27-28H2,1-4H3,(H,35,36)
InChIKeyMMAQYIDNHVJMRI-UHFFFAOYSA-N
MW590.78 g/mol
LogP10.29
Rot. Bonds24

About bis(3-phenoxyundecan-2-yl) hydrogen phosphate

bis(3-phenoxyundecan-2-yl) hydrogen phosphate (PubChem CID 139880759) has the molecular formula C34H55O6P and a molecular weight of 590.78 g/mol. Its IUPAC name is bis(3-phenoxyundecan-2-yl) hydrogen phosphate.

Molecular Properties

Compound Namebis(3-phenoxyundecan-2-yl) hydrogen phosphate
PubChem CID139880759
Molecular FormulaC34H55O6P
Molecular Weight590.78 g/mol
Exact Mass590.37
IUPAC Namebis(3-phenoxyundecan-2-yl) hydrogen phosphate
SMILESCCCCCCCCC(Oc1ccccc1)C(C)OP(=O)(O)OC(C)C(CCCCCCCC)Oc1ccccc1
InChIInChI=1S/C34H55O6P/c1-5-7-9-11-13-21-27-33(37-31-23-17-15-18-24-31)29(3)39-41(35,36)40-30(4)34(28-22-14-12-10-8-6-2)38-32-25-19-16-20-26-32/h15-20,23-26,29-30,33-34H,5-14,21-22,27-28H2,1-4H3,(H,35,36)
InChIKeyMMAQYIDNHVJMRI-UHFFFAOYSA-N
XLogP10.29
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-phenoxypentadecylphosphonic acid
CID 118692933
decan-2-yloxybenzene
CID 12838331
1-phenoxyhexadecan-1-ol
CID 140512988
tetracosan-8-yloxybenzene
CID 154135377
1-phenoxydecan-2-yl dihydrogen phosphate
CID 122612592
2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate
CID 151774645
1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate
CID 122612212
2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150186674
bis(2-phenoxyundecyl) phosphono phosphate
CID 139670579
2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150437630
3-methylhexan-2-yloxybenzene
CID 150585965
undecan-6-yloxybenzene
CID 130316504

Frequently Asked Questions

What is the IUPAC name of bis(3-phenoxyundecan-2-yl) hydrogen phosphate?
The IUPAC name of bis(3-phenoxyundecan-2-yl) hydrogen phosphate (CID 139880759) is bis(3-phenoxyundecan-2-yl) hydrogen phosphate.
What is the SMILES notation for bis(3-phenoxyundecan-2-yl) hydrogen phosphate?
The canonical SMILES for bis(3-phenoxyundecan-2-yl) hydrogen phosphate is CCCCCCCCC(Oc1ccccc1)C(C)OP(=O)(O)OC(C)C(CCCCCCCC)Oc1ccccc1.
What is the InChIKey of bis(3-phenoxyundecan-2-yl) hydrogen phosphate?
The InChIKey is MMAQYIDNHVJMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55O6P/c1-5-7-9-11-13-21-27-33(37-31-23-17-15-18-24-31)29(3)39-41(35,36)40-30(4)34(28-22-14-12-10-8-6-2)38-32-25-19-16-20-26-32/h15-20,23-26,29-30,33-34H,5-14,21-22,27-28H2,1-4H3,(H,35,36).
What are the key properties of bis(3-phenoxyundecan-2-yl) hydrogen phosphate?
bis(3-phenoxyundecan-2-yl) hydrogen phosphate has a molecular weight of 590.78 g/mol, XLogP of 10.29, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-phenoxyundecan-2-yl) hydrogen phosphate is sourced from PubChem (CID 139880759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).