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

C43H58O3 — CID 19437638

IUPAC4-[4,4-bis(2-cyclohexyl-4-hydroxy-5-methylphenyl)butan-2-yl]-5-cyclohexyl-2-methylphenol
SMILESCc1cc(C(C)CC(c2cc(C)c(O)cc2C2CCCCC2)c2cc(C)c(O)cc2C2CCCCC2)c(C2CCCCC2)cc1O
InChIInChI=1S/C43H58O3/c1-27(34-21-28(2)41(44)24-35(34)31-14-8-5-9-15-31)20-40(38-22-29(3)42(45)25-36(38)32-16-10-6-11-17-32)39-23-30(4)43(46)26-37(39)33-18-12-7-13-19-33/h21-27,31-33,40,44-46H,5-20H2,1-4H3
InChIKeyAKLMDWKECFQMPF-UHFFFAOYSA-N
MW622.93 g/mol
LogP12.20
Rot. Bonds8

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

4-[4,4-bis(2-cyclohexyl-4-hydroxy-5-methylphenyl)butan-2-yl]-5-cyclohexyl-2-methylphenol (PubChem CID 19437638) has the molecular formula C43H58O3 and a molecular weight of 622.93 g/mol. Its IUPAC name is 4-[4,4-bis(2-cyclohexyl-4-hydroxy-5-methylphenyl)butan-2-yl]-5-cyclohexyl-2-methylphenol.

Molecular Properties

Compound Name4-[4,4-bis(2-cyclohexyl-4-hydroxy-5-methylphenyl)butan-2-yl]-5-cyclohexyl-2-methylphenol
PubChem CID19437638
Molecular FormulaC43H58O3
Molecular Weight622.93 g/mol
Exact Mass622.44
IUPAC Name4-[4,4-bis(2-cyclohexyl-4-hydroxy-5-methylphenyl)butan-2-yl]-5-cyclohexyl-2-methylphenol
SMILESCc1cc(C(C)CC(c2cc(C)c(O)cc2C2CCCCC2)c2cc(C)c(O)cc2C2CCCCC2)c(C2CCCCC2)cc1O
InChIInChI=1S/C43H58O3/c1-27(34-21-28(2)41(44)24-35(34)31-14-8-5-9-15-31)20-40(38-22-29(3)42(45)25-36(38)32-16-10-6-11-17-32)39-23-30(4)43(46)26-37(39)33-18-12-7-13-19-33/h21-27,31-33,40,44-46H,5-20H2,1-4H3
InChIKeyAKLMDWKECFQMPF-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(2-cyclohexyl-4-hydroxy-5-methylphenyl)butan-2-yl]-5-cyclohexyl-2-methylphenol?
The IUPAC name of 4-[4,4-bis(2-cyclohexyl-4-hydroxy-5-methylphenyl)butan-2-yl]-5-cyclohexyl-2-methylphenol (CID 19437638) is 4-[4,4-bis(2-cyclohexyl-4-hydroxy-5-methylphenyl)butan-2-yl]-5-cyclohexyl-2-methylphenol.
What is the SMILES notation for 4-[4,4-bis(2-cyclohexyl-4-hydroxy-5-methylphenyl)butan-2-yl]-5-cyclohexyl-2-methylphenol?
The canonical SMILES for 4-[4,4-bis(2-cyclohexyl-4-hydroxy-5-methylphenyl)butan-2-yl]-5-cyclohexyl-2-methylphenol is Cc1cc(C(C)CC(c2cc(C)c(O)cc2C2CCCCC2)c2cc(C)c(O)cc2C2CCCCC2)c(C2CCCCC2)cc1O.
What is the InChIKey of 4-[4,4-bis(2-cyclohexyl-4-hydroxy-5-methylphenyl)butan-2-yl]-5-cyclohexyl-2-methylphenol?
The InChIKey is AKLMDWKECFQMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58O3/c1-27(34-21-28(2)41(44)24-35(34)31-14-8-5-9-15-31)20-40(38-22-29(3)42(45)25-36(38)32-16-10-6-11-17-32)39-23-30(4)43(46)26-37(39)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(2-cyclohexyl-4-hydroxy-5-methylphenyl)butan-2-yl]-5-cyclohexyl-2-methylphenol?
4-[4,4-bis(2-cyclohexyl-4-hydroxy-5-methylphenyl)butan-2-yl]-5-cyclohexyl-2-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(2-cyclohexyl-4-hydroxy-5-methylphenyl)butan-2-yl]-5-cyclohexyl-2-methylphenol is sourced from PubChem (CID 19437638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).