4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol

C34H46O2 — CID 19356842

IUPAC4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol
SMILESCCCCCc1cc(O)ccc1C(C)(C)c1cccc(C(C)(C)c2ccc(O)cc2CCCCC)c1
InChIInChI=1S/C34H46O2/c1-7-9-11-14-25-22-29(35)18-20-31(25)33(3,4)27-16-13-17-28(24-27)34(5,6)32-21-19-30(36)23-26(32)15-12-10-8-2/h13,16-24,35-36H,7-12,14-15H2,1-6H3
InChIKeyNHMDUEZJXZPDLL-UHFFFAOYSA-N
MW486.74 g/mol
LogP9.22
Rot. Bonds12

About 4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol

4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol (PubChem CID 19356842) has the molecular formula C34H46O2 and a molecular weight of 486.74 g/mol. Its IUPAC name is 4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol.

Molecular Properties

Compound Name4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol
PubChem CID19356842
Molecular FormulaC34H46O2
Molecular Weight486.74 g/mol
Exact Mass486.35
IUPAC Name4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol
SMILESCCCCCc1cc(O)ccc1C(C)(C)c1cccc(C(C)(C)c2ccc(O)cc2CCCCC)c1
InChIInChI=1S/C34H46O2/c1-7-9-11-14-25-22-29(35)18-20-31(25)33(3,4)27-16-13-17-28(24-27)34(5,6)32-21-19-30(36)23-26(32)15-12-10-8-2/h13,16-24,35-36H,7-12,14-15H2,1-6H3
InChIKeyNHMDUEZJXZPDLL-UHFFFAOYSA-N
XLogP9.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-[2-(4-hydroxy-2-propylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-propylphenol
CID 19356772
3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol
CID 163939589
2-[3-[bis[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy]-methylsilyl]propyl]-4-[2-[2-[3-[bis[[[butyl(dimethyl)silyl]oxy-dimethylsilyl]oxy]-methylsilyl]propyl]-4-hydroxyphenyl]propan-2-yl]phenol
CID 87721854
1-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol
CID 101326356
2-tridecylbenzene-1,4-diol
CID 19033717
CID 70568956
CID 70568956
CID 70369806
CID 70369806
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
4-bromo-3-hexylphenol
CID 15007737
3-heptyl-2-(2-phenylpropan-2-yl)phenol
CID 66866633
4-tricosylbenzene-1,3-diol
CID 101133990
2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol?
The IUPAC name of 4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol (CID 19356842) is 4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol.
What is the SMILES notation for 4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol?
The canonical SMILES for 4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol is CCCCCc1cc(O)ccc1C(C)(C)c1cccc(C(C)(C)c2ccc(O)cc2CCCCC)c1.
What is the InChIKey of 4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol?
The InChIKey is NHMDUEZJXZPDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O2/c1-7-9-11-14-25-22-29(35)18-20-31(25)33(3,4)27-16-13-17-28(24-27)34(5,6)32-21-19-30(36)23-26(32)15-12-10-8-2/h13,16-24,35-36H,7-12,14-15H2,1-6H3.
What are the key properties of 4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol?
4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol has a molecular weight of 486.74 g/mol, XLogP of 9.22, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(4-hydroxy-2-pentylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-pentylphenol is sourced from PubChem (CID 19356842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).