phosphorous acid;4-(2,4,6-tritert-butylphenyl)nonane-1,3-diol

C27H51O5P — CID 175056786

IUPACphosphorous acid;4-(2,4,6-tritert-butylphenyl)nonane-1,3-diol
SMILESCCCCCC(c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)C(O)CCO.OP(O)O
InChIInChI=1S/C27H48O2.H3O3P/c1-11-12-13-14-20(23(29)15-16-28)24-21(26(5,6)7)17-19(25(2,3)4)18-22(24)27(8,9)10;1-4(2)3/h17-18,20,23,28-29H,11-16H2,1-10H3;1-3H
InChIKeyYQRQFTJOWHLNOC-UHFFFAOYSA-N
MW486.67 g/mol
LogP6.18
Rot. Bonds8

About phosphorous acid;4-(2,4,6-tritert-butylphenyl)nonane-1,3-diol

phosphorous acid;4-(2,4,6-tritert-butylphenyl)nonane-1,3-diol (PubChem CID 175056786) has the molecular formula C27H51O5P and a molecular weight of 486.67 g/mol. Its IUPAC name is phosphorous acid;4-(2,4,6-tritert-butylphenyl)nonane-1,3-diol.

Molecular Properties

Compound Namephosphorous acid;4-(2,4,6-tritert-butylphenyl)nonane-1,3-diol
PubChem CID175056786
Molecular FormulaC27H51O5P
Molecular Weight486.67 g/mol
Exact Mass486.35
IUPAC Namephosphorous acid;4-(2,4,6-tritert-butylphenyl)nonane-1,3-diol
SMILESCCCCCC(c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)C(O)CCO.OP(O)O
InChIInChI=1S/C27H48O2.H3O3P/c1-11-12-13-14-20(23(29)15-16-28)24-21(26(5,6)7)17-19(25(2,3)4)18-22(24)27(8,9)10;1-4(2)3/h17-18,20,23,28-29H,11-16H2,1-10H3;1-3H
InChIKeyYQRQFTJOWHLNOC-UHFFFAOYSA-N
XLogP6.18
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 56.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(3R,4R)-4-iodononane-1,3-diol
CID 134992570
tris[1-(2,4-ditert-butylphenyl)octyl] phosphite
CID 87455418
2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid
CID 66793935
[3-(2,4-ditert-butyl-6-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(2-octylphenoxy)propyl] dihydrogen phosphite
CID 54322548
4-ethylnonadecane-1,3-diol
CID 57082750
(1S)-1-(4-tert-butylphenyl)hexan-1-amine
CID 28979853
3,5-ditert-butyl-2-hexadecylbenzoic acid
CID 151121985
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
1-(3-tert-butyl-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872892
2,6-ditert-butyl-4-dodecan-2-ylphenol
CID 88842140
2-butyl-4,6-ditert-butylaniline
CID 167227063
1-(4-tert-butylphenyl)decan-1-amine
CID 65449130

Frequently Asked Questions

What is the IUPAC name of phosphorous acid;4-(2,4,6-tritert-butylphenyl)nonane-1,3-diol?
The IUPAC name of phosphorous acid;4-(2,4,6-tritert-butylphenyl)nonane-1,3-diol (CID 175056786) is phosphorous acid;4-(2,4,6-tritert-butylphenyl)nonane-1,3-diol.
What is the SMILES notation for phosphorous acid;4-(2,4,6-tritert-butylphenyl)nonane-1,3-diol?
The canonical SMILES for phosphorous acid;4-(2,4,6-tritert-butylphenyl)nonane-1,3-diol is CCCCCC(c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)C(O)CCO.OP(O)O.
What is the InChIKey of phosphorous acid;4-(2,4,6-tritert-butylphenyl)nonane-1,3-diol?
The InChIKey is YQRQFTJOWHLNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2.H3O3P/c1-11-12-13-14-20(23(29)15-16-28)24-21(26(5,6)7)17-19(25(2,3)4)18-22(24)27(8,9)10;1-4(2)3/h17-18,20,23,28-29H,11-16H2,1-10H3;1-3H.
What are the key properties of phosphorous acid;4-(2,4,6-tritert-butylphenyl)nonane-1,3-diol?
phosphorous acid;4-(2,4,6-tritert-butylphenyl)nonane-1,3-diol has a molecular weight of 486.67 g/mol, XLogP of 6.18, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphorous acid;4-(2,4,6-tritert-butylphenyl)nonane-1,3-diol is sourced from PubChem (CID 175056786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).