dihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol

C29H56O7P2 — CID 158497128

IUPACdihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol
SMILESCCCCCCCCCC(O)(CCCCCCCCC)C(C)(C)C(O)c1ccccc1.OP(O)OP(O)O
InChIInChI=1S/C29H52O2.H4O5P2/c1-5-7-9-11-13-15-20-24-29(31,25-21-16-14-12-10-8-6-2)28(3,4)27(30)26-22-18-17-19-23-26;1-6(2)5-7(3)4/h17-19,22-23,27,30-31H,5-16,20-21,24-25H2,1-4H3;1-4H
InChIKeyHJKYAESNOZLTMA-UHFFFAOYSA-N
MW578.71 g/mol
LogP8.18
Rot. Bonds21

About dihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol

dihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol (PubChem CID 158497128) has the molecular formula C29H56O7P2 and a molecular weight of 578.71 g/mol. Its IUPAC name is dihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol.

Molecular Properties

Compound Namedihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol
PubChem CID158497128
Molecular FormulaC29H56O7P2
Molecular Weight578.71 g/mol
Exact Mass578.35
IUPAC Namedihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol
SMILESCCCCCCCCCC(O)(CCCCCCCCC)C(C)(C)C(O)c1ccccc1.OP(O)OP(O)O
InChIInChI=1S/C29H52O2.H4O5P2/c1-5-7-9-11-13-15-20-24-29(31,25-21-16-14-12-10-8-6-2)28(3,4)27(30)26-22-18-17-19-23-26;1-6(2)5-7(3)4/h17-19,22-23,27,30-31H,5-16,20-21,24-25H2,1-4H3;1-4H
InChIKeyHJKYAESNOZLTMA-UHFFFAOYSA-N
XLogP8.18
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 58.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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CID 174525521
8-(1-phenylpropyl)pentadecan-8-ol
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2,2-bis(hydroxymethyl)-3-octylundecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158240195
15-methyl-16-phenyl-14,16-di(tridecyl)-15-tritylnonacosan-14-ol;phosphorous acid
CID 158443588
(1R)-1-phenyloctan-1-ol
CID 12794259
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
2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;phosphorous acid
CID 159964077
8-benzylpentadecan-8-ol
CID 13016086
1-(1,1-diphenyldodecoxy)ethyl dihydrogen phosphite
CID 21499219
(1S,2R)-2-amino-4-(4-heptoxyphenyl)-2-methyl-1-phenylbutan-1-ol
CID 11581481
chlorobenzene;undecane-5,5-diol
CID 159903559
octadecoxy(phenyl)methanol
CID 141167921

Frequently Asked Questions

What is the IUPAC name of dihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol?
The IUPAC name of dihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol (CID 158497128) is dihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol.
What is the SMILES notation for dihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol?
The canonical SMILES for dihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol is CCCCCCCCCC(O)(CCCCCCCCC)C(C)(C)C(O)c1ccccc1.OP(O)OP(O)O.
What is the InChIKey of dihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol?
The InChIKey is HJKYAESNOZLTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O2.H4O5P2/c1-5-7-9-11-13-15-20-24-29(31,25-21-16-14-12-10-8-6-2)28(3,4)27(30)26-22-18-17-19-23-26;1-6(2)5-7(3)4/h17-19,22-23,27,30-31H,5-16,20-21,24-25H2,1-4H3;1-4H.
What are the key properties of dihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol?
dihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol has a molecular weight of 578.71 g/mol, XLogP of 8.18, 21 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxyphosphanyl dihydrogen phosphite;2,2-dimethyl-3-nonyl-1-phenyldodecane-1,3-diol is sourced from PubChem (CID 158497128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).