4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol

C27H34O2 — CID 118338412

IUPAC4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol
SMILESCCCC12CC3CC(c4ccc(O)c(C)c4)(C1)CC(c1ccc(O)c(C)c1)(C3)C2
InChIInChI=1S/C27H34O2/c1-4-9-25-12-20-13-26(15-25,21-5-7-23(28)18(2)10-21)17-27(14-20,16-25)22-6-8-24(29)19(3)11-22/h5-8,10-11,20,28-29H,4,9,12-17H2,1-3H3
InChIKeyXNTKATUIRVBXHN-UHFFFAOYSA-N
MW390.57 g/mol
LogP6.67
Rot. Bonds4

About 4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol

4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol (PubChem CID 118338412) has the molecular formula C27H34O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol.

Molecular Properties

Compound Name4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol
PubChem CID118338412
Molecular FormulaC27H34O2
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol
SMILESCCCC12CC3CC(c4ccc(O)c(C)c4)(C1)CC(c1ccc(O)c(C)c1)(C3)C2
InChIInChI=1S/C27H34O2/c1-4-9-25-12-20-13-26(15-25,21-5-7-23(28)18(2)10-21)17-27(14-20,16-25)22-6-8-24(29)19(3)11-22/h5-8,10-11,20,28-29H,4,9,12-17H2,1-3H3
InChIKeyXNTKATUIRVBXHN-UHFFFAOYSA-N
XLogP6.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol?
The IUPAC name of 4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol (CID 118338412) is 4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol.
What is the SMILES notation for 4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol?
The canonical SMILES for 4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol is CCCC12CC3CC(c4ccc(O)c(C)c4)(C1)CC(c1ccc(O)c(C)c1)(C3)C2.
What is the InChIKey of 4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol?
The InChIKey is XNTKATUIRVBXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O2/c1-4-9-25-12-20-13-26(15-25,21-5-7-23(28)18(2)10-21)17-27(14-20,16-25)22-6-8-24(29)19(3)11-22/h5-8,10-11,20,28-29H,4,9,12-17H2,1-3H3.
What are the key properties of 4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol?
4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol has a molecular weight of 390.57 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxy-3-methylphenyl)-5-propyl-1-adamantyl]-2-methylphenol is sourced from PubChem (CID 118338412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).