cumene;bis(2,6-dimethyl-4-propan-2-ylphenol);4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol

C59H80O4 — CID 143666287

IUPACcumene;bis(2,6-dimethyl-4-propan-2-ylphenol);4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol
SMILESCC(C)c1ccccc1.CC(C)c1ccccc1.Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O.Cc1cc(C(C)C)cc(C)c1O.Cc1cc(C(C)C)cc(C)c1O
InChIInChI=1S/C19H24O2.2C11H16O.2C9H12/c1-11-7-15(8-12(2)17(11)20)19(5,6)16-9-13(3)18(21)14(4)10-16;2*1-7(2)10-5-8(3)11(12)9(4)6-10;2*1-8(2)9-6-4-3-5-7-9/h7-10,20-21H,1-6H3;2*5-7,12H,1-4H3;2*3-8H,1-2H3
InChIKeyOSOIGZLPMQLBEE-UHFFFAOYSA-N
MW853.28 g/mol
LogP16.54
Rot. Bonds6

About cumene;bis(2,6-dimethyl-4-propan-2-ylphenol);4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol

cumene;bis(2,6-dimethyl-4-propan-2-ylphenol);4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol (PubChem CID 143666287) has the molecular formula C59H80O4 and a molecular weight of 853.28 g/mol. Its IUPAC name is cumene;bis(2,6-dimethyl-4-propan-2-ylphenol);4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol.

Molecular Properties

Compound Namecumene;bis(2,6-dimethyl-4-propan-2-ylphenol);4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol
PubChem CID143666287
Molecular FormulaC59H80O4
Molecular Weight853.28 g/mol
Exact Mass852.61
IUPAC Namecumene;bis(2,6-dimethyl-4-propan-2-ylphenol);4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol
SMILESCC(C)c1ccccc1.CC(C)c1ccccc1.Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O.Cc1cc(C(C)C)cc(C)c1O.Cc1cc(C(C)C)cc(C)c1O
InChIInChI=1S/C19H24O2.2C11H16O.2C9H12/c1-11-7-15(8-12(2)17(11)20)19(5,6)16-9-13(3)18(21)14(4)10-16;2*1-7(2)10-5-8(3)11(12)9(4)6-10;2*1-8(2)9-6-4-3-5-7-9/h7-10,20-21H,1-6H3;2*5-7,12H,1-4H3;2*3-8H,1-2H3
InChIKeyOSOIGZLPMQLBEE-UHFFFAOYSA-N
XLogP16.54
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.28
LogP ≤ 516.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cumene;bis(2,6-dimethyl-4-propan-2-ylphenol);4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol?
The IUPAC name of cumene;bis(2,6-dimethyl-4-propan-2-ylphenol);4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol (CID 143666287) is cumene;bis(2,6-dimethyl-4-propan-2-ylphenol);4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol.
What is the SMILES notation for cumene;bis(2,6-dimethyl-4-propan-2-ylphenol);4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol?
The canonical SMILES for cumene;bis(2,6-dimethyl-4-propan-2-ylphenol);4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol is CC(C)c1ccccc1.CC(C)c1ccccc1.Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O.Cc1cc(C(C)C)cc(C)c1O.Cc1cc(C(C)C)cc(C)c1O.
What is the InChIKey of cumene;bis(2,6-dimethyl-4-propan-2-ylphenol);4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol?
The InChIKey is OSOIGZLPMQLBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2.2C11H16O.2C9H12/c1-11-7-15(8-12(2)17(11)20)19(5,6)16-9-13(3)18(21)14(4)10-16;2*1-7(2)10-5-8(3)11(12)9(4)6-10;2*1-8(2)9-6-4-3-5-7-9/h7-10,20-21H,1-6H3;2*5-7,12H,1-4H3;2*3-8H,1-2H3.
What are the key properties of cumene;bis(2,6-dimethyl-4-propan-2-ylphenol);4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol?
cumene;bis(2,6-dimethyl-4-propan-2-ylphenol);4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol has a molecular weight of 853.28 g/mol, XLogP of 16.54, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;bis(2,6-dimethyl-4-propan-2-ylphenol);4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol is sourced from PubChem (CID 143666287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).