2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol

C34H44O3 — CID 145179128

IUPAC2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol
SMILESCCCCC(CC)c1cc(C(c2cc(C3CCCCC3)c(O)cc2C)c2ccccc2O)c(C)cc1O
InChIInChI=1S/C34H44O3/c1-5-7-13-24(6-2)29-20-27(22(3)18-32(29)36)34(26-16-11-12-17-31(26)35)28-21-30(33(37)19-23(28)4)25-14-9-8-10-15-25/h11-12,16-21,24-25,34-37H,5-10,13-15H2,1-4H3
InChIKeyWBNWTUIOKVBXEV-UHFFFAOYSA-N
MW500.72 g/mol
LogP9.33
Rot. Bonds9

About 2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol

2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol (PubChem CID 145179128) has the molecular formula C34H44O3 and a molecular weight of 500.72 g/mol. Its IUPAC name is 2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol.

Molecular Properties

Compound Name2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol
PubChem CID145179128
Molecular FormulaC34H44O3
Molecular Weight500.72 g/mol
Exact Mass500.33
IUPAC Name2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol
SMILESCCCCC(CC)c1cc(C(c2cc(C3CCCCC3)c(O)cc2C)c2ccccc2O)c(C)cc1O
InChIInChI=1S/C34H44O3/c1-5-7-13-24(6-2)29-20-27(22(3)18-32(29)36)34(26-16-11-12-17-31(26)35)28-21-30(33(37)19-23(28)4)25-14-9-8-10-15-25/h11-12,16-21,24-25,34-37H,5-10,13-15H2,1-4H3
InChIKeyWBNWTUIOKVBXEV-UHFFFAOYSA-N
XLogP9.33
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 59.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-4-[(5-cyclohexyl-4-hydroxy-2-methylphenyl)-(2-ethoxyphenyl)methyl]-5-methylphenol
CID 139696622
2-cyclohexyl-4-[(5-cyclohexyl-4-hydroxy-2-methylphenyl)-(4-ethoxyphenyl)methyl]-5-methylphenol
CID 139696623
2-cyclohexyl-5-methyl-4-(1-phenylpropan-2-yl)phenol
CID 67723850
5-cyclohexyl-1,3-di(heptan-3-yl)-2-methylbenzene
CID 123832552
2-tetradecan-3-ylphenol
CID 66866793
2-dodecan-3-ylphenol
CID 12820018
2-cycloheptyl-5-methylbenzene-1,4-diol
CID 59639034
2-(2-heptan-3-ylphenyl)phenol
CID 66865867
4-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]benzene-1,2-diol;4-[bis(4-hydroxy-2,3,5-trimethylphenyl)methyl]benzene-1,2-diol
CID 157123763
2,4-dicyclohexyl-5-methylphenol;2,4,5-triethylphenol
CID 142247556
ethyl 5-cyclohexyl-4-hydroxy-2-methylbenzoate
CID 155685861
2-[2-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-[[3-[bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)methyl]-4-(1-carboxy-3-hydroxypropoxy)phenyl]methyl]phenoxy]-4-hydroxybutanoic acid
CID 101454099

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol?
The IUPAC name of 2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol (CID 145179128) is 2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol.
What is the SMILES notation for 2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol?
The canonical SMILES for 2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol is CCCCC(CC)c1cc(C(c2cc(C3CCCCC3)c(O)cc2C)c2ccccc2O)c(C)cc1O.
What is the InChIKey of 2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol?
The InChIKey is WBNWTUIOKVBXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O3/c1-5-7-13-24(6-2)29-20-27(22(3)18-32(29)36)34(26-16-11-12-17-31(26)35)28-21-30(33(37)19-23(28)4)25-14-9-8-10-15-25/h11-12,16-21,24-25,34-37H,5-10,13-15H2,1-4H3.
What are the key properties of 2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol?
2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol has a molecular weight of 500.72 g/mol, XLogP of 9.33, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-[(5-heptan-3-yl-4-hydroxy-2-methylphenyl)-(2-hydroxyphenyl)methyl]-5-methylphenol is sourced from PubChem (CID 145179128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).