[3-(hydroxymethyl)-5-methyl-4-(2,4,6-tritert-butylphenyl)heptan-4-yl] dihydrogen phosphite

C27H49O4P — CID 67632840

IUPAC[3-(hydroxymethyl)-5-methyl-4-(2,4,6-tritert-butylphenyl)heptan-4-yl] dihydrogen phosphite
SMILESCCC(C)C(OP(O)O)(c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)C(CC)CO
InChIInChI=1S/C27H49O4P/c1-13-18(3)27(31-32(29)30,19(14-2)17-28)23-21(25(7,8)9)15-20(24(4,5)6)16-22(23)26(10,11)12/h15-16,18-19,28-30H,13-14,17H2,1-12H3
InChIKeySEZWDNRJNIVGFC-UHFFFAOYSA-N
MW468.66 g/mol
LogP7.07
Rot. Bonds8

About [3-(hydroxymethyl)-5-methyl-4-(2,4,6-tritert-butylphenyl)heptan-4-yl] dihydrogen phosphite

[3-(hydroxymethyl)-5-methyl-4-(2,4,6-tritert-butylphenyl)heptan-4-yl] dihydrogen phosphite (PubChem CID 67632840) has the molecular formula C27H49O4P and a molecular weight of 468.66 g/mol. Its IUPAC name is [3-(hydroxymethyl)-5-methyl-4-(2,4,6-tritert-butylphenyl)heptan-4-yl] dihydrogen phosphite.

Molecular Properties

Compound Name[3-(hydroxymethyl)-5-methyl-4-(2,4,6-tritert-butylphenyl)heptan-4-yl] dihydrogen phosphite
PubChem CID67632840
Molecular FormulaC27H49O4P
Molecular Weight468.66 g/mol
Exact Mass468.34
IUPAC Name[3-(hydroxymethyl)-5-methyl-4-(2,4,6-tritert-butylphenyl)heptan-4-yl] dihydrogen phosphite
SMILESCCC(C)C(OP(O)O)(c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)C(CC)CO
InChIInChI=1S/C27H49O4P/c1-13-18(3)27(31-32(29)30,19(14-2)17-28)23-21(25(7,8)9)15-20(24(4,5)6)16-22(23)26(10,11)12/h15-16,18-19,28-30H,13-14,17H2,1-12H3
InChIKeySEZWDNRJNIVGFC-UHFFFAOYSA-N
XLogP7.07
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 161260746
1,2,3,5-tetratert-butylbenzene
CID 18679123
[3,3-bis(2,6-ditert-butyl-4-methylphenyl)-3-dihydroxyphosphanyloxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite
CID 10146449
CID 159036901
CID 159036901
1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 159433660
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1,3-ditert-butyl-5-methylbenzene);dihydroxyphosphanyl dihydrogen phosphite
CID 158756966
bis(2,4-ditert-butyl-6-methylphenoxy)-ethyl-hydroxyphosphanium;bis(2,4-ditert-butyl-6-methylphenoxy)-hydroxy-methylphosphanium
CID 161131069
(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-[1-[2,6-ditert-butyl-4-(2,4-ditert-butylphenoxy)carbonylphenyl]-1-dihydroxyphosphanyloxy-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl]benzoate
CID 18358645
tris(2,4-ditert-butyl-6-methylphenoxy)-ethylphosphanium
CID 161122899
bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
CID 158272519
tris[1,1-bis(2,4-ditert-butylphenyl)-2-ethyldodecyl] phosphite
CID 88523928
2-(4-tert-butyl-2,6-dimethylphenyl)butan-1-ol
CID 116964129

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-5-methyl-4-(2,4,6-tritert-butylphenyl)heptan-4-yl] dihydrogen phosphite?
The IUPAC name of [3-(hydroxymethyl)-5-methyl-4-(2,4,6-tritert-butylphenyl)heptan-4-yl] dihydrogen phosphite (CID 67632840) is [3-(hydroxymethyl)-5-methyl-4-(2,4,6-tritert-butylphenyl)heptan-4-yl] dihydrogen phosphite.
What is the SMILES notation for [3-(hydroxymethyl)-5-methyl-4-(2,4,6-tritert-butylphenyl)heptan-4-yl] dihydrogen phosphite?
The canonical SMILES for [3-(hydroxymethyl)-5-methyl-4-(2,4,6-tritert-butylphenyl)heptan-4-yl] dihydrogen phosphite is CCC(C)C(OP(O)O)(c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)C(CC)CO.
What is the InChIKey of [3-(hydroxymethyl)-5-methyl-4-(2,4,6-tritert-butylphenyl)heptan-4-yl] dihydrogen phosphite?
The InChIKey is SEZWDNRJNIVGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49O4P/c1-13-18(3)27(31-32(29)30,19(14-2)17-28)23-21(25(7,8)9)15-20(24(4,5)6)16-22(23)26(10,11)12/h15-16,18-19,28-30H,13-14,17H2,1-12H3.
What are the key properties of [3-(hydroxymethyl)-5-methyl-4-(2,4,6-tritert-butylphenyl)heptan-4-yl] dihydrogen phosphite?
[3-(hydroxymethyl)-5-methyl-4-(2,4,6-tritert-butylphenyl)heptan-4-yl] dihydrogen phosphite has a molecular weight of 468.66 g/mol, XLogP of 7.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-5-methyl-4-(2,4,6-tritert-butylphenyl)heptan-4-yl] dihydrogen phosphite is sourced from PubChem (CID 67632840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).