2-cyclohexyl-4-[3-(3-cyclohexyl-4-hydroxyphenyl)-5-propyl-1-adamantyl]phenol

C37H50O2 — CID 118338422

IUPAC2-cyclohexyl-4-[3-(3-cyclohexyl-4-hydroxyphenyl)-5-propyl-1-adamantyl]phenol
SMILESCCCC12CC3CC(c4ccc(O)c(C5CCCCC5)c4)(C1)CC(c1ccc(O)c(C4CCCCC4)c1)(C3)C2
InChIInChI=1S/C37H50O2/c1-2-17-35-20-26-21-36(23-35,29-13-15-33(38)31(18-29)27-9-5-3-6-10-27)25-37(22-26,24-35)30-14-16-34(39)32(19-30)28-11-7-4-8-12-28/h13-16,18-19,26-28,38-39H,2-12,17,20-25H2,1H3
InChIKeyXKQQSYACYVSVRQ-UHFFFAOYSA-N
MW526.81 g/mol
LogP10.15
Rot. Bonds6

About 2-cyclohexyl-4-[3-(3-cyclohexyl-4-hydroxyphenyl)-5-propyl-1-adamantyl]phenol

2-cyclohexyl-4-[3-(3-cyclohexyl-4-hydroxyphenyl)-5-propyl-1-adamantyl]phenol (PubChem CID 118338422) has the molecular formula C37H50O2 and a molecular weight of 526.81 g/mol. Its IUPAC name is 2-cyclohexyl-4-[3-(3-cyclohexyl-4-hydroxyphenyl)-5-propyl-1-adamantyl]phenol.

Molecular Properties

Compound Name2-cyclohexyl-4-[3-(3-cyclohexyl-4-hydroxyphenyl)-5-propyl-1-adamantyl]phenol
PubChem CID118338422
Molecular FormulaC37H50O2
Molecular Weight526.81 g/mol
Exact Mass526.38
IUPAC Name2-cyclohexyl-4-[3-(3-cyclohexyl-4-hydroxyphenyl)-5-propyl-1-adamantyl]phenol
SMILESCCCC12CC3CC(c4ccc(O)c(C5CCCCC5)c4)(C1)CC(c1ccc(O)c(C4CCCCC4)c1)(C3)C2
InChIInChI=1S/C37H50O2/c1-2-17-35-20-26-21-36(23-35,29-13-15-33(38)31(18-29)27-9-5-3-6-10-27)25-37(22-26,24-35)30-14-16-34(39)32(19-30)28-11-7-4-8-12-28/h13-16,18-19,26-28,38-39H,2-12,17,20-25H2,1H3
InChIKeyXKQQSYACYVSVRQ-UHFFFAOYSA-N
XLogP10.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-[3-(3-cyclohexyl-4-hydroxyphenyl)-5-propyl-1-adamantyl]phenol?
The IUPAC name of 2-cyclohexyl-4-[3-(3-cyclohexyl-4-hydroxyphenyl)-5-propyl-1-adamantyl]phenol (CID 118338422) is 2-cyclohexyl-4-[3-(3-cyclohexyl-4-hydroxyphenyl)-5-propyl-1-adamantyl]phenol.
What is the SMILES notation for 2-cyclohexyl-4-[3-(3-cyclohexyl-4-hydroxyphenyl)-5-propyl-1-adamantyl]phenol?
The canonical SMILES for 2-cyclohexyl-4-[3-(3-cyclohexyl-4-hydroxyphenyl)-5-propyl-1-adamantyl]phenol is CCCC12CC3CC(c4ccc(O)c(C5CCCCC5)c4)(C1)CC(c1ccc(O)c(C4CCCCC4)c1)(C3)C2.
What is the InChIKey of 2-cyclohexyl-4-[3-(3-cyclohexyl-4-hydroxyphenyl)-5-propyl-1-adamantyl]phenol?
The InChIKey is XKQQSYACYVSVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O2/c1-2-17-35-20-26-21-36(23-35,29-13-15-33(38)31(18-29)27-9-5-3-6-10-27)25-37(22-26,24-35)30-14-16-34(39)32(19-30)28-11-7-4-8-12-28/h13-16,18-19,26-28,38-39H,2-12,17,20-25H2,1H3.
What are the key properties of 2-cyclohexyl-4-[3-(3-cyclohexyl-4-hydroxyphenyl)-5-propyl-1-adamantyl]phenol?
2-cyclohexyl-4-[3-(3-cyclohexyl-4-hydroxyphenyl)-5-propyl-1-adamantyl]phenol has a molecular weight of 526.81 g/mol, XLogP of 10.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-[3-(3-cyclohexyl-4-hydroxyphenyl)-5-propyl-1-adamantyl]phenol is sourced from PubChem (CID 118338422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).