2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite

C20H37O4P — CID 174889664

IUPAC2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite
SMILESCCCCCOP(O)O.Cc1ccc(O)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C15H24O.C5H13O3P/c1-10-8-9-11(16)13(15(5,6)7)12(10)14(2,3)4;1-2-3-4-5-8-9(6)7/h8-9,16H,1-7H3;6-7H,2-5H2,1H3
InChIKeyAKEKSOFFZDCHOQ-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.70
Rot. Bonds5

About 2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite

2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite (PubChem CID 174889664) has the molecular formula C20H37O4P and a molecular weight of 372.49 g/mol. Its IUPAC name is 2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite.

Molecular Properties

Compound Name2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite
PubChem CID174889664
Molecular FormulaC20H37O4P
Molecular Weight372.49 g/mol
Exact Mass372.24
IUPAC Name2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite
SMILESCCCCCOP(O)O.Cc1ccc(O)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C15H24O.C5H13O3P/c1-10-8-9-11(16)13(15(5,6)7)12(10)14(2,3)4;1-2-3-4-5-8-9(6)7/h8-9,16H,1-7H3;6-7H,2-5H2,1H3
InChIKeyAKEKSOFFZDCHOQ-UHFFFAOYSA-N
XLogP5.70
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

azane;2,3-ditert-butyl-4-methylphenol
CID 174660935
dodecyl dihydrogen phosphite;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 67253735
pentyl dihydrogen phosphite;zinc
CID 88839337
azane;hexyl dihydrogen phosphite
CID 173357133
3-tert-butyl-1-methyl-4-octoxy-2-octylbenzene;phosphorous acid
CID 66925919
2,3-ditert-butyl-4-heptylphenol
CID 141294760
1-butyl-3-tert-butylbenzene;decyl dihydrogen phosphite
CID 158558056
2,2-bis(hydroxymethyl)propane-1,3-diol;tetradecyl dihydrogen phosphite
CID 175158559
2-amino-2-(hydroxymethyl)propane-1,3-diol;nonyl dihydrogen phosphite;phenol
CID 67709823
(2,3-ditert-butyl-4-hydroxyphenyl) dihydrogen phosphite
CID 150684584
6-butyl-2-tert-butyl-3-methylphenol
CID 154177519
3-tert-butyl-2-[(2-tert-butyl-6-hydroxy-3-methylphenyl)methyl]-4-methylphenol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 159115896

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite?
The IUPAC name of 2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite (CID 174889664) is 2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite.
What is the SMILES notation for 2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite?
The canonical SMILES for 2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite is CCCCCOP(O)O.Cc1ccc(O)c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite?
The InChIKey is AKEKSOFFZDCHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.C5H13O3P/c1-10-8-9-11(16)13(15(5,6)7)12(10)14(2,3)4;1-2-3-4-5-8-9(6)7/h8-9,16H,1-7H3;6-7H,2-5H2,1H3.
What are the key properties of 2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite?
2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite has a molecular weight of 372.49 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-4-methylphenol;pentyl dihydrogen phosphite is sourced from PubChem (CID 174889664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).