2,3,4-tris[2-(2-butylphenyl)propyl]phenol

C45H60O — CID 67224382

IUPAC2,3,4-tris[2-(2-butylphenyl)propyl]phenol
SMILESCCCCc1ccccc1C(C)Cc1ccc(O)c(CC(C)c2ccccc2CCCC)c1CC(C)c1ccccc1CCCC
InChIInChI=1S/C45H60O/c1-7-10-19-36-22-13-16-25-40(36)33(4)30-39-28-29-45(46)44(32-35(6)42-27-18-15-24-38(42)21-12-9-3)43(39)31-34(5)41-26-17-14-23-37(41)20-11-8-2/h13-18,22-29,33-35,46H,7-12,19-21,30-32H2,1-6H3
InChIKeyLOYFSBBYIUCWCW-UHFFFAOYSA-N
MW616.97 g/mol
LogP12.46
Rot. Bonds18

About 2,3,4-tris[2-(2-butylphenyl)propyl]phenol

2,3,4-tris[2-(2-butylphenyl)propyl]phenol (PubChem CID 67224382) has the molecular formula C45H60O and a molecular weight of 616.97 g/mol. Its IUPAC name is 2,3,4-tris[2-(2-butylphenyl)propyl]phenol.

Molecular Properties

Compound Name2,3,4-tris[2-(2-butylphenyl)propyl]phenol
PubChem CID67224382
Molecular FormulaC45H60O
Molecular Weight616.97 g/mol
Exact Mass616.46
IUPAC Name2,3,4-tris[2-(2-butylphenyl)propyl]phenol
SMILESCCCCc1ccccc1C(C)Cc1ccc(O)c(CC(C)c2ccccc2CCCC)c1CC(C)c1ccccc1CCCC
InChIInChI=1S/C45H60O/c1-7-10-19-36-22-13-16-25-40(36)33(4)30-39-28-29-45(46)44(32-35(6)42-27-18-15-24-38(42)21-12-9-3)43(39)31-34(5)41-26-17-14-23-37(41)20-11-8-2/h13-18,22-29,33-35,46H,7-12,19-21,30-32H2,1-6H3
InChIKeyLOYFSBBYIUCWCW-UHFFFAOYSA-N
XLogP12.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.97
LogP ≤ 512.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 67225670
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CID 67225737
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CID 87315332
2,3,4-tris[1-(2-butylphenyl)propan-2-yl]phenol
CID 67250240
2-[1-(2,3-dipropylphenyl)propan-2-yl]phenol
CID 67252187
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CID 144927563
2,3-bis[2-(2,3,4-tripropylphenyl)propyl]phenol
CID 67224254
1-butyl-2-[1-(2-butylphenyl)ethyl]benzene
CID 19828902
2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol
CID 67249476
2,3,4-tris(2-pentoxypropyl)phenol
CID 67180575
2,3,4-tris(2-dodecoxypropyl)phenol
CID 67180987
2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol
CID 67183715

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris[2-(2-butylphenyl)propyl]phenol?
The IUPAC name of 2,3,4-tris[2-(2-butylphenyl)propyl]phenol (CID 67224382) is 2,3,4-tris[2-(2-butylphenyl)propyl]phenol.
What is the SMILES notation for 2,3,4-tris[2-(2-butylphenyl)propyl]phenol?
The canonical SMILES for 2,3,4-tris[2-(2-butylphenyl)propyl]phenol is CCCCc1ccccc1C(C)Cc1ccc(O)c(CC(C)c2ccccc2CCCC)c1CC(C)c1ccccc1CCCC.
What is the InChIKey of 2,3,4-tris[2-(2-butylphenyl)propyl]phenol?
The InChIKey is LOYFSBBYIUCWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60O/c1-7-10-19-36-22-13-16-25-40(36)33(4)30-39-28-29-45(46)44(32-35(6)42-27-18-15-24-38(42)21-12-9-3)43(39)31-34(5)41-26-17-14-23-37(41)20-11-8-2/h13-18,22-29,33-35,46H,7-12,19-21,30-32H2,1-6H3.
What are the key properties of 2,3,4-tris[2-(2-butylphenyl)propyl]phenol?
2,3,4-tris[2-(2-butylphenyl)propyl]phenol has a molecular weight of 616.97 g/mol, XLogP of 12.46, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris[2-(2-butylphenyl)propyl]phenol is sourced from PubChem (CID 67224382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).