4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol

C43H58O3 — CID 14228559

IUPAC4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol
SMILESCc1cc(O)c(C2CCCCC2)cc1C(C)CC(c1cc(C2CCCCC2)c(O)cc1C)c1cc(C2CCCCC2)c(O)cc1C
InChIInChI=1S/C43H58O3/c1-27(34-24-37(41(44)21-28(34)2)31-14-8-5-9-15-31)20-40(35-25-38(42(45)22-29(35)3)32-16-10-6-11-17-32)36-26-39(43(46)23-30(36)4)33-18-12-7-13-19-33/h21-27,31-33,40,44-46H,5-20H2,1-4H3
InChIKeyPRMDDINQJXOMDC-UHFFFAOYSA-N
MW622.93 g/mol
LogP12.20
Rot. Bonds8

About 4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol

4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol (PubChem CID 14228559) has the molecular formula C43H58O3 and a molecular weight of 622.93 g/mol. Its IUPAC name is 4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol.

Molecular Properties

Compound Name4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol
PubChem CID14228559
Molecular FormulaC43H58O3
Molecular Weight622.93 g/mol
Exact Mass622.44
IUPAC Name4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol
SMILESCc1cc(O)c(C2CCCCC2)cc1C(C)CC(c1cc(C2CCCCC2)c(O)cc1C)c1cc(C2CCCCC2)c(O)cc1C
InChIInChI=1S/C43H58O3/c1-27(34-24-37(41(44)21-28(34)2)31-14-8-5-9-15-31)20-40(35-25-38(42(45)22-29(35)3)32-16-10-6-11-17-32)36-26-39(43(46)23-30(36)4)33-18-12-7-13-19-33/h21-27,31-33,40,44-46H,5-20H2,1-4H3
InChIKeyPRMDDINQJXOMDC-UHFFFAOYSA-N
XLogP12.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.93
LogP ≤ 512.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol?
The IUPAC name of 4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol (CID 14228559) is 4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol.
What is the SMILES notation for 4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol?
The canonical SMILES for 4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol is Cc1cc(O)c(C2CCCCC2)cc1C(C)CC(c1cc(C2CCCCC2)c(O)cc1C)c1cc(C2CCCCC2)c(O)cc1C.
What is the InChIKey of 4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol?
The InChIKey is PRMDDINQJXOMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58O3/c1-27(34-24-37(41(44)21-28(34)2)31-14-8-5-9-15-31)20-40(35-25-38(42(45)22-29(35)3)32-16-10-6-11-17-32)36-26-39(43(46)23-30(36)4)33-18-12-7-13-19-33/h21-27,31-33,40,44-46H,5-20H2,1-4H3.
What are the key properties of 4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol?
4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol has a molecular weight of 622.93 g/mol, XLogP of 12.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol is sourced from PubChem (CID 14228559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).