tris[4-(1,1-dihydroxybutyl)phenyl] phosphate

C30H39O10P — CID 141394170

IUPACtris[4-(1,1-dihydroxybutyl)phenyl] phosphate
SMILESCCCC(O)(O)c1ccc(OP(=O)(Oc2ccc(C(O)(O)CCC)cc2)Oc2ccc(C(O)(O)CCC)cc2)cc1
InChIInChI=1S/C30H39O10P/c1-4-19-28(31,32)22-7-13-25(14-8-22)38-41(37,39-26-15-9-23(10-16-26)29(33,34)20-5-2)40-27-17-11-24(12-18-27)30(35,36)21-6-3/h7-18,31-36H,4-6,19-21H2,1-3H3
InChIKeyUPCDODBXDMPZNL-UHFFFAOYSA-N
MW590.61 g/mol
LogP5.14
Rot. Bonds15

About tris[4-(1,1-dihydroxybutyl)phenyl] phosphate

tris[4-(1,1-dihydroxybutyl)phenyl] phosphate (PubChem CID 141394170) has the molecular formula C30H39O10P and a molecular weight of 590.61 g/mol. Its IUPAC name is tris[4-(1,1-dihydroxybutyl)phenyl] phosphate.

Molecular Properties

Compound Nametris[4-(1,1-dihydroxybutyl)phenyl] phosphate
PubChem CID141394170
Molecular FormulaC30H39O10P
Molecular Weight590.61 g/mol
Exact Mass590.23
IUPAC Nametris[4-(1,1-dihydroxybutyl)phenyl] phosphate
SMILESCCCC(O)(O)c1ccc(OP(=O)(Oc2ccc(C(O)(O)CCC)cc2)Oc2ccc(C(O)(O)CCC)cc2)cc1
InChIInChI=1S/C30H39O10P/c1-4-19-28(31,32)22-7-13-25(14-8-22)38-41(37,39-26-15-9-23(10-16-26)29(33,34)20-5-2)40-27-17-11-24(12-18-27)30(35,36)21-6-3/h7-18,31-36H,4-6,19-21H2,1-3H3
InChIKeyUPCDODBXDMPZNL-UHFFFAOYSA-N
XLogP5.14
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 55.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tris[4-[1,1-bis(4-pentadecylphenyl)decyl]phenyl] phosphate
CID 139757740
tris[4-[1,1-bis(4-nonylphenyl)dodecyl]phenyl] phosphate
CID 139757744
(4-tert-butylphenyl) dichloro phosphate
CID 141025972
propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol
CID 174749321
tris(4-hexadecylphenyl) phosphate
CID 139663142
[4-[2-(4-dimethoxyphosphoryloxyphenyl)propan-2-yl]phenyl] dimethyl phosphate
CID 123731391
guanidine;tris(4-methylphenyl) phosphate
CID 174666198
tris[4-(1,2-diphenylpropan-2-yl)phenyl] phosphate
CID 139911356
alumane;tris(4-methylphenyl) phosphate
CID 174515145
CID 67928069
CID 67928069
4-(4-ethoxyphenyl)heptan-4-ol
CID 114865928

Frequently Asked Questions

What is the IUPAC name of tris[4-(1,1-dihydroxybutyl)phenyl] phosphate?
The IUPAC name of tris[4-(1,1-dihydroxybutyl)phenyl] phosphate (CID 141394170) is tris[4-(1,1-dihydroxybutyl)phenyl] phosphate.
What is the SMILES notation for tris[4-(1,1-dihydroxybutyl)phenyl] phosphate?
The canonical SMILES for tris[4-(1,1-dihydroxybutyl)phenyl] phosphate is CCCC(O)(O)c1ccc(OP(=O)(Oc2ccc(C(O)(O)CCC)cc2)Oc2ccc(C(O)(O)CCC)cc2)cc1.
What is the InChIKey of tris[4-(1,1-dihydroxybutyl)phenyl] phosphate?
The InChIKey is UPCDODBXDMPZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39O10P/c1-4-19-28(31,32)22-7-13-25(14-8-22)38-41(37,39-26-15-9-23(10-16-26)29(33,34)20-5-2)40-27-17-11-24(12-18-27)30(35,36)21-6-3/h7-18,31-36H,4-6,19-21H2,1-3H3.
What are the key properties of tris[4-(1,1-dihydroxybutyl)phenyl] phosphate?
tris[4-(1,1-dihydroxybutyl)phenyl] phosphate has a molecular weight of 590.61 g/mol, XLogP of 5.14, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(1,1-dihydroxybutyl)phenyl] phosphate is sourced from PubChem (CID 141394170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).