2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-propan-2-ylphenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-propan-2-ylphenol

C28H42O4 — CID 59837255

IUPAC2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-propan-2-ylphenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-propan-2-ylphenol
SMILESCC(C)c1cc(CCCO)cc(C(c2cc(CCCO)cc(C(C)C)c2O)C(C)C)c1O
InChIInChI=1S/C28H42O4/c1-17(2)22-13-20(9-7-11-29)15-24(27(22)31)26(19(5)6)25-16-21(10-8-12-30)14-23(18(3)4)28(25)32/h13-19,26,29-32H,7-12H2,1-6H3
InChIKeyFJAGHYVESVJRSR-UHFFFAOYSA-N
MW442.64 g/mol
LogP5.98
Rot. Bonds11

About 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-propan-2-ylphenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-propan-2-ylphenol

2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-propan-2-ylphenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-propan-2-ylphenol (PubChem CID 59837255) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-propan-2-ylphenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-propan-2-ylphenol.

Molecular Properties

Compound Name2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-propan-2-ylphenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-propan-2-ylphenol
PubChem CID59837255
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-propan-2-ylphenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-propan-2-ylphenol
SMILESCC(C)c1cc(CCCO)cc(C(c2cc(CCCO)cc(C(C)C)c2O)C(C)C)c1O
InChIInChI=1S/C28H42O4/c1-17(2)22-13-20(9-7-11-29)15-24(27(22)31)26(19(5)6)25-16-21(10-8-12-30)14-23(18(3)4)28(25)32/h13-19,26,29-32H,7-12H2,1-6H3
InChIKeyFJAGHYVESVJRSR-UHFFFAOYSA-N
XLogP5.98
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-propan-2-ylphenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-propan-2-ylphenol?
The IUPAC name of 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-propan-2-ylphenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-propan-2-ylphenol (CID 59837255) is 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-propan-2-ylphenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-propan-2-ylphenol.
What is the SMILES notation for 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-propan-2-ylphenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-propan-2-ylphenol?
The canonical SMILES for 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-propan-2-ylphenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-propan-2-ylphenol is CC(C)c1cc(CCCO)cc(C(c2cc(CCCO)cc(C(C)C)c2O)C(C)C)c1O.
What is the InChIKey of 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-propan-2-ylphenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-propan-2-ylphenol?
The InChIKey is FJAGHYVESVJRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c1-17(2)22-13-20(9-7-11-29)15-24(27(22)31)26(19(5)6)25-16-21(10-8-12-30)14-23(18(3)4)28(25)32/h13-19,26,29-32H,7-12H2,1-6H3.
What are the key properties of 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-propan-2-ylphenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-propan-2-ylphenol?
2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-propan-2-ylphenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-propan-2-ylphenol has a molecular weight of 442.64 g/mol, XLogP of 5.98, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-hydroxy-5-(3-hydroxypropyl)-3-propan-2-ylphenyl]-2-methylpropyl]-4-(3-hydroxypropyl)-6-propan-2-ylphenol is sourced from PubChem (CID 59837255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).