2,3,4,5-tetradodecylphenol

C54H102O — CID 21465809

IUPAC2,3,4,5-tetradodecylphenol
SMILESCCCCCCCCCCCCc1cc(O)c(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c1CCCCCCCCCCCC
InChIInChI=1S/C54H102O/c1-5-9-13-17-21-25-29-33-37-41-45-50-49-54(55)53(48-44-40-36-32-28-24-20-16-12-8-4)52(47-43-39-35-31-27-23-19-15-11-7-3)51(50)46-42-38-34-30-26-22-18-14-10-6-2/h49,55H,5-48H2,1-4H3
InChIKeyAAAOFJTVSXQBJP-UHFFFAOYSA-N
MW767.41 g/mol
LogP19.25
Rot. Bonds44

About 2,3,4,5-tetradodecylphenol

2,3,4,5-tetradodecylphenol (PubChem CID 21465809) has the molecular formula C54H102O and a molecular weight of 767.41 g/mol. Its IUPAC name is 2,3,4,5-tetradodecylphenol.

Molecular Properties

Compound Name2,3,4,5-tetradodecylphenol
PubChem CID21465809
Molecular FormulaC54H102O
Molecular Weight767.41 g/mol
Exact Mass766.79
IUPAC Name2,3,4,5-tetradodecylphenol
SMILESCCCCCCCCCCCCc1cc(O)c(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c1CCCCCCCCCCCC
InChIInChI=1S/C54H102O/c1-5-9-13-17-21-25-29-33-37-41-45-50-49-54(55)53(48-44-40-36-32-28-24-20-16-12-8-4)52(47-43-39-35-31-27-23-19-15-11-7-3)51(50)46-42-38-34-30-26-22-18-14-10-6-2/h49,55H,5-48H2,1-4H3
InChIKeyAAAOFJTVSXQBJP-UHFFFAOYSA-N
XLogP19.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.41
LogP ≤ 519.25
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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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetradodecylphenol?
The IUPAC name of 2,3,4,5-tetradodecylphenol (CID 21465809) is 2,3,4,5-tetradodecylphenol.
What is the SMILES notation for 2,3,4,5-tetradodecylphenol?
The canonical SMILES for 2,3,4,5-tetradodecylphenol is CCCCCCCCCCCCc1cc(O)c(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c1CCCCCCCCCCCC.
What is the InChIKey of 2,3,4,5-tetradodecylphenol?
The InChIKey is AAAOFJTVSXQBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H102O/c1-5-9-13-17-21-25-29-33-37-41-45-50-49-54(55)53(48-44-40-36-32-28-24-20-16-12-8-4)52(47-43-39-35-31-27-23-19-15-11-7-3)51(50)46-42-38-34-30-26-22-18-14-10-6-2/h49,55H,5-48H2,1-4H3.
What are the key properties of 2,3,4,5-tetradodecylphenol?
2,3,4,5-tetradodecylphenol has a molecular weight of 767.41 g/mol, XLogP of 19.25, 44 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetradodecylphenol is sourced from PubChem (CID 21465809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).