4-(1-adamantyl)-2-ethyl-6-methylphenol;ethane;4-[1,4,4-tris(4-hydroxyphenyl)cyclohexyl]phenol

C53H66O5 — CID 158080759

IUPAC4-(1-adamantyl)-2-ethyl-6-methylphenol;ethane;4-[1,4,4-tris(4-hydroxyphenyl)cyclohexyl]phenol
SMILESCC.CC.CCc1cc(C23CC4CC(CC(C4)C2)C3)cc(C)c1O.Oc1ccc(C2(c3ccc(O)cc3)CCC(c3ccc(O)cc3)(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C30H28O4.C19H26O.2C2H6/c31-25-9-1-21(2-10-25)29(22-3-11-26(32)12-4-22)17-19-30(20-18-29,23-5-13-27(33)14-6-23)24-7-15-28(34)16-8-24;1-3-16-8-17(4-12(2)18(16)20)19-9-13-5-14(10-19)7-15(6-13)11-19;2*1-2/h1-16,31-34H,17-20H2;4,8,13-15,20H,3,5-7,9-11H2,1-2H3;2*1-2H3
InChIKeyFMXRUWLTUREGKT-UHFFFAOYSA-N
MW783.11 g/mol
LogP13.14
Rot. Bonds6

About 4-(1-adamantyl)-2-ethyl-6-methylphenol;ethane;4-[1,4,4-tris(4-hydroxyphenyl)cyclohexyl]phenol

4-(1-adamantyl)-2-ethyl-6-methylphenol;ethane;4-[1,4,4-tris(4-hydroxyphenyl)cyclohexyl]phenol (PubChem CID 158080759) has the molecular formula C53H66O5 and a molecular weight of 783.11 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-ethyl-6-methylphenol;ethane;4-[1,4,4-tris(4-hydroxyphenyl)cyclohexyl]phenol.

Molecular Properties

Compound Name4-(1-adamantyl)-2-ethyl-6-methylphenol;ethane;4-[1,4,4-tris(4-hydroxyphenyl)cyclohexyl]phenol
PubChem CID158080759
Molecular FormulaC53H66O5
Molecular Weight783.11 g/mol
Exact Mass782.49
IUPAC Name4-(1-adamantyl)-2-ethyl-6-methylphenol;ethane;4-[1,4,4-tris(4-hydroxyphenyl)cyclohexyl]phenol
SMILESCC.CC.CCc1cc(C23CC4CC(CC(C4)C2)C3)cc(C)c1O.Oc1ccc(C2(c3ccc(O)cc3)CCC(c3ccc(O)cc3)(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C30H28O4.C19H26O.2C2H6/c31-25-9-1-21(2-10-25)29(22-3-11-26(32)12-4-22)17-19-30(20-18-29,23-5-13-27(33)14-6-23)24-7-15-28(34)16-8-24;1-3-16-8-17(4-12(2)18(16)20)19-9-13-5-14(10-19)7-15(6-13)11-19;2*1-2/h1-16,31-34H,17-20H2;4,8,13-15,20H,3,5-7,9-11H2,1-2H3;2*1-2H3
InChIKeyFMXRUWLTUREGKT-UHFFFAOYSA-N
XLogP13.14
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.11
LogP ≤ 513.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-ethyl-6-methylphenol;ethane;4-[1,4,4-tris(4-hydroxyphenyl)cyclohexyl]phenol?
The IUPAC name of 4-(1-adamantyl)-2-ethyl-6-methylphenol;ethane;4-[1,4,4-tris(4-hydroxyphenyl)cyclohexyl]phenol (CID 158080759) is 4-(1-adamantyl)-2-ethyl-6-methylphenol;ethane;4-[1,4,4-tris(4-hydroxyphenyl)cyclohexyl]phenol.
What is the SMILES notation for 4-(1-adamantyl)-2-ethyl-6-methylphenol;ethane;4-[1,4,4-tris(4-hydroxyphenyl)cyclohexyl]phenol?
The canonical SMILES for 4-(1-adamantyl)-2-ethyl-6-methylphenol;ethane;4-[1,4,4-tris(4-hydroxyphenyl)cyclohexyl]phenol is CC.CC.CCc1cc(C23CC4CC(CC(C4)C2)C3)cc(C)c1O.Oc1ccc(C2(c3ccc(O)cc3)CCC(c3ccc(O)cc3)(c3ccc(O)cc3)CC2)cc1.
What is the InChIKey of 4-(1-adamantyl)-2-ethyl-6-methylphenol;ethane;4-[1,4,4-tris(4-hydroxyphenyl)cyclohexyl]phenol?
The InChIKey is FMXRUWLTUREGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O4.C19H26O.2C2H6/c31-25-9-1-21(2-10-25)29(22-3-11-26(32)12-4-22)17-19-30(20-18-29,23-5-13-27(33)14-6-23)24-7-15-28(34)16-8-24;1-3-16-8-17(4-12(2)18(16)20)19-9-13-5-14(10-19)7-15(6-13)11-19;2*1-2/h1-16,31-34H,17-20H2;4,8,13-15,20H,3,5-7,9-11H2,1-2H3;2*1-2H3.
What are the key properties of 4-(1-adamantyl)-2-ethyl-6-methylphenol;ethane;4-[1,4,4-tris(4-hydroxyphenyl)cyclohexyl]phenol?
4-(1-adamantyl)-2-ethyl-6-methylphenol;ethane;4-[1,4,4-tris(4-hydroxyphenyl)cyclohexyl]phenol has a molecular weight of 783.11 g/mol, XLogP of 13.14, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-ethyl-6-methylphenol;ethane;4-[1,4,4-tris(4-hydroxyphenyl)cyclohexyl]phenol is sourced from PubChem (CID 158080759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).