2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol

C54H78O — CID 67249476

IUPAC2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol
SMILESCCCCCCCc1ccccc1CC(C)c1ccc(O)c(C(C)Cc2ccccc2CCCCCCC)c1C(C)Cc1ccccc1CCCCCCC
InChIInChI=1S/C54H78O/c1-7-10-13-16-19-28-45-31-22-25-34-48(45)39-42(4)51-37-38-52(55)54(44(6)41-50-36-27-24-33-47(50)30-21-18-15-12-9-3)53(51)43(5)40-49-35-26-23-32-46(49)29-20-17-14-11-8-2/h22-27,31-38,42-44,55H,7-21,28-30,39-41H2,1-6H3
InChIKeyVGDVKPXTYOLUBH-UHFFFAOYSA-N
MW743.22 g/mol
LogP15.97
Rot. Bonds27

About 2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol

2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol (PubChem CID 67249476) has the molecular formula C54H78O and a molecular weight of 743.22 g/mol. Its IUPAC name is 2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol.

Molecular Properties

Compound Name2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol
PubChem CID67249476
Molecular FormulaC54H78O
Molecular Weight743.22 g/mol
Exact Mass742.61
IUPAC Name2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol
SMILESCCCCCCCc1ccccc1CC(C)c1ccc(O)c(C(C)Cc2ccccc2CCCCCCC)c1C(C)Cc1ccccc1CCCCCCC
InChIInChI=1S/C54H78O/c1-7-10-13-16-19-28-45-31-22-25-34-48(45)39-42(4)51-37-38-52(55)54(44(6)41-50-36-27-24-33-47(50)30-21-18-15-12-9-3)53(51)43(5)40-49-35-26-23-32-46(49)29-20-17-14-11-8-2/h22-27,31-38,42-44,55H,7-21,28-30,39-41H2,1-6H3
InChIKeyVGDVKPXTYOLUBH-UHFFFAOYSA-N
XLogP15.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.22
LogP ≤ 515.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-tris[1-(2-butylphenyl)propan-2-yl]phenol
CID 67250240
2,3-bis[2-(2-hexylphenyl)propyl]phenol
CID 67225670
2,3-bis[2-(2-nonylphenyl)propyl]phenol
CID 67225737
2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol
CID 67183715
2,3-bis[1-(2-ethylphenyl)propan-2-yl]phenol
CID 67182449
2-dodecylphenol
CID 160834917
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
CID 69025009
CID 69025009

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol?
The IUPAC name of 2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol (CID 67249476) is 2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol.
What is the SMILES notation for 2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol?
The canonical SMILES for 2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol is CCCCCCCc1ccccc1CC(C)c1ccc(O)c(C(C)Cc2ccccc2CCCCCCC)c1C(C)Cc1ccccc1CCCCCCC.
What is the InChIKey of 2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol?
The InChIKey is VGDVKPXTYOLUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78O/c1-7-10-13-16-19-28-45-31-22-25-34-48(45)39-42(4)51-37-38-52(55)54(44(6)41-50-36-27-24-33-47(50)30-21-18-15-12-9-3)53(51)43(5)40-49-35-26-23-32-46(49)29-20-17-14-11-8-2/h22-27,31-38,42-44,55H,7-21,28-30,39-41H2,1-6H3.
What are the key properties of 2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol?
2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol has a molecular weight of 743.22 g/mol, XLogP of 15.97, 27 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol is sourced from PubChem (CID 67249476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).