2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate

C33H56O11P2 — CID 87113401

IUPAC2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
SMILESCCCCc1ccc(OC(c2ccc(CCCC)cc2CCCC)C(CO)(CO)CO)c(CCCC)c1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C33H52O4.H4O7P2/c1-5-9-13-26-17-19-30(28(21-26)15-11-7-3)32(33(23-34,24-35)25-36)37-31-20-18-27(14-10-6-2)22-29(31)16-12-8-4;1-8(2,3)7-9(4,5)6/h17-22,32,34-36H,5-16,23-25H2,1-4H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyREFXWLOMYNOXFA-UHFFFAOYSA-N
MW690.75 g/mol
LogP6.33
Rot. Bonds21

About 2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate

2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate (PubChem CID 87113401) has the molecular formula C33H56O11P2 and a molecular weight of 690.75 g/mol. Its IUPAC name is 2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
PubChem CID87113401
Molecular FormulaC33H56O11P2
Molecular Weight690.75 g/mol
Exact Mass690.33
IUPAC Name2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
SMILESCCCCc1ccc(OC(c2ccc(CCCC)cc2CCCC)C(CO)(CO)CO)c(CCCC)c1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C33H52O4.H4O7P2/c1-5-9-13-26-17-19-30(28(21-26)15-11-7-3)32(33(23-34,24-35)25-36)37-31-20-18-27(14-10-6-2)22-29(31)16-12-8-4;1-8(2,3)7-9(4,5)6/h17-22,32,34-36H,5-16,23-25H2,1-4H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyREFXWLOMYNOXFA-UHFFFAOYSA-N
XLogP6.33
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.75
LogP ≤ 56.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2,4-dibutylphenyl) dihydrogen phosphate
CID 20569368
CID 87276783
CID 87276783
sodium;[4-(2,4-dibutylphenyl)phenyl] dihydrogen phosphate;hydride
CID 174806306
bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
CID 70631476
tris(2,4-dibutylphenyl) phosphite
CID 10974297
(2,4-dibutylphenyl) dihydrogen phosphite
CID 67509897
2-[[2,3-bis(prop-2-enyl)phenoxy]-[2,3-bis(prop-2-enyl)phenyl]methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
CID 175577492
1-(2,4-diheptylphenoxy)propane-1-sulfonic acid
CID 101315525
1-(2,4-dihexylphenoxy)butane-1-sulfonic acid
CID 101315441
(2,4-didecylphenoxy)boronic acid
CID 157267410
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
[(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87759641

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate?
The IUPAC name of 2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate (CID 87113401) is 2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate.
What is the SMILES notation for 2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate?
The canonical SMILES for 2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate is CCCCc1ccc(OC(c2ccc(CCCC)cc2CCCC)C(CO)(CO)CO)c(CCCC)c1.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate?
The InChIKey is REFXWLOMYNOXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O4.H4O7P2/c1-5-9-13-26-17-19-30(28(21-26)15-11-7-3)32(33(23-34,24-35)25-36)37-31-20-18-27(14-10-6-2)22-29(31)16-12-8-4;1-8(2,3)7-9(4,5)6/h17-22,32,34-36H,5-16,23-25H2,1-4H3;(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate?
2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate has a molecular weight of 690.75 g/mol, XLogP of 6.33, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate is sourced from PubChem (CID 87113401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).