2-[(4-hydroxy-1-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propan-2-ylphenol

C21H30O2 — CID 70525877

IUPAC2-[(4-hydroxy-1-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propan-2-ylphenol
SMILESCc1cc(CC2(C)CC=C(O)C=C2C(C)C)c(O)cc1C(C)C
InChIInChI=1S/C21H30O2/c1-13(2)18-11-20(23)16(9-15(18)5)12-21(6)8-7-17(22)10-19(21)14(3)4/h7,9-11,13-14,22-23H,8,12H2,1-6H3
InChIKeyOZONQGCLCWUNGT-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.80
Rot. Bonds4

About 2-[(4-hydroxy-1-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propan-2-ylphenol

2-[(4-hydroxy-1-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propan-2-ylphenol (PubChem CID 70525877) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-[(4-hydroxy-1-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propan-2-ylphenol.

Molecular Properties

Compound Name2-[(4-hydroxy-1-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propan-2-ylphenol
PubChem CID70525877
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name2-[(4-hydroxy-1-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propan-2-ylphenol
SMILESCc1cc(CC2(C)CC=C(O)C=C2C(C)C)c(O)cc1C(C)C
InChIInChI=1S/C21H30O2/c1-13(2)18-11-20(23)16(9-15(18)5)12-21(6)8-7-17(22)10-19(21)14(3)4/h7,9-11,13-14,22-23H,8,12H2,1-6H3
InChIKeyOZONQGCLCWUNGT-UHFFFAOYSA-N
XLogP5.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-1-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propan-2-ylphenol?
The IUPAC name of 2-[(4-hydroxy-1-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propan-2-ylphenol (CID 70525877) is 2-[(4-hydroxy-1-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propan-2-ylphenol.
What is the SMILES notation for 2-[(4-hydroxy-1-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propan-2-ylphenol?
The canonical SMILES for 2-[(4-hydroxy-1-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propan-2-ylphenol is Cc1cc(CC2(C)CC=C(O)C=C2C(C)C)c(O)cc1C(C)C.
What is the InChIKey of 2-[(4-hydroxy-1-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propan-2-ylphenol?
The InChIKey is OZONQGCLCWUNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c1-13(2)18-11-20(23)16(9-15(18)5)12-21(6)8-7-17(22)10-19(21)14(3)4/h7,9-11,13-14,22-23H,8,12H2,1-6H3.
What are the key properties of 2-[(4-hydroxy-1-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propan-2-ylphenol?
2-[(4-hydroxy-1-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propan-2-ylphenol has a molecular weight of 314.47 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-1-methyl-2-propan-2-ylcyclohexa-2,4-dien-1-yl)methyl]-4-methyl-5-propan-2-ylphenol is sourced from PubChem (CID 70525877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).