1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite

C16H30O9P2 — CID 158149561

IUPAC1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
SMILESCCCCc1cc(C)ccc1C(O)C(CO)(CO)CO.OP(O)OP(O)O
InChIInChI=1S/C16H26O4.H4O5P2/c1-3-4-5-13-8-12(2)6-7-14(13)15(20)16(9-17,10-18)11-19;1-6(2)5-7(3)4/h6-8,15,17-20H,3-5,9-11H2,1-2H3;1-4H
InChIKeyFUXXIISRLPEULW-UHFFFAOYSA-N
MW428.36 g/mol
LogP0.76
Rot. Bonds10

About 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite

1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite (PubChem CID 158149561) has the molecular formula C16H30O9P2 and a molecular weight of 428.36 g/mol. Its IUPAC name is 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite.

Molecular Properties

Compound Name1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
PubChem CID158149561
Molecular FormulaC16H30O9P2
Molecular Weight428.36 g/mol
Exact Mass428.14
IUPAC Name1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
SMILESCCCCc1cc(C)ccc1C(O)C(CO)(CO)CO.OP(O)OP(O)O
InChIInChI=1S/C16H26O4.H4O5P2/c1-3-4-5-13-8-12(2)6-7-14(13)15(20)16(9-17,10-18)11-19;1-6(2)5-7(3)4/h6-8,15,17-20H,3-5,9-11H2,1-2H3;1-4H
InChIKeyFUXXIISRLPEULW-UHFFFAOYSA-N
XLogP0.76
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 50.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;phosphorous acid
CID 158344892
dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 158251127
2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 159399027
2-butyl-1,4-dimethylbenzene;ethane;ethene
CID 177226937
1-[2-(2-hydroxyethyl)-4-methylphenyl]ethanol
CID 23401794
2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
CID 175689697
2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 162048403
(1R)-1-(2-butoxy-4-methylphenyl)ethanol
CID 63650593
2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;2-nonylphenol
CID 159052970
1-(2-fluoro-4-methylphenyl)pentan-1-ol
CID 115783255
N-[(2-butyl-4-methylphenyl)methyl]ethanamine
CID 106659184
6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite
CID 67914710

Frequently Asked Questions

What is the IUPAC name of 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The IUPAC name of 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite (CID 158149561) is 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite.
What is the SMILES notation for 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The canonical SMILES for 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite is CCCCc1cc(C)ccc1C(O)C(CO)(CO)CO.OP(O)OP(O)O.
What is the InChIKey of 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
The InChIKey is FUXXIISRLPEULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4.H4O5P2/c1-3-4-5-13-8-12(2)6-7-14(13)15(20)16(9-17,10-18)11-19;1-6(2)5-7(3)4/h6-8,15,17-20H,3-5,9-11H2,1-2H3;1-4H.
What are the key properties of 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite?
1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite has a molecular weight of 428.36 g/mol, XLogP of 0.76, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite is sourced from PubChem (CID 158149561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).