2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol

C47H80O2 — CID 101275914

IUPAC2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol
SMILESCCCCCCCCCCCCCCCCCc1cccc(Cc2cccc(CCCCCCCCCCCCCCCCC)c2O)c1O
InChIInChI=1S/C47H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-42-37-33-39-44(46(42)48)41-45-40-34-38-43(47(45)49)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-40,48-49H,3-32,35-36,41H2,1-2H3
InChIKeyOGONLFDNHGXSLW-UHFFFAOYSA-N
MW677.16 g/mol
LogP15.52
Rot. Bonds34

About 2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol

2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol (PubChem CID 101275914) has the molecular formula C47H80O2 and a molecular weight of 677.16 g/mol. Its IUPAC name is 2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol.

Molecular Properties

Compound Name2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol
PubChem CID101275914
Molecular FormulaC47H80O2
Molecular Weight677.16 g/mol
Exact Mass676.62
IUPAC Name2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol
SMILESCCCCCCCCCCCCCCCCCc1cccc(Cc2cccc(CCCCCCCCCCCCCCCCC)c2O)c1O
InChIInChI=1S/C47H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-42-37-33-39-44(46(42)48)41-45-40-34-38-43(47(45)49)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-40,48-49H,3-32,35-36,41H2,1-2H3
InChIKeyOGONLFDNHGXSLW-UHFFFAOYSA-N
XLogP15.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.16
LogP ≤ 515.52
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

2-dodecyl-6-[(3-dodecyl-2-hydroxyphenyl)methyl]phenol
CID 12617723
2-[(2-hydroxy-3-pentylphenyl)methyl]-6-pentylphenol
CID 101275830
2-methyl-6-undecylphenol
CID 174998801
2,6-di(nonyl)phenol;4-methylphenol
CID 159290402
2-bromo-3-hexadecylphenol
CID 141212813
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
2-tert-butyl-6-pentadecylphenol
CID 151192860
2-heptadecyl-6-methoxyphenol
CID 10713705
2-dodecylphenol
CID 160834917
3-heptyl-2-hydroxybenzoic acid
CID 67845198
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835

Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol?
The IUPAC name of 2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol (CID 101275914) is 2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol.
What is the SMILES notation for 2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol?
The canonical SMILES for 2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol is CCCCCCCCCCCCCCCCCc1cccc(Cc2cccc(CCCCCCCCCCCCCCCCC)c2O)c1O.
What is the InChIKey of 2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol?
The InChIKey is OGONLFDNHGXSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-42-37-33-39-44(46(42)48)41-45-40-34-38-43(47(45)49)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-40,48-49H,3-32,35-36,41H2,1-2H3.
What are the key properties of 2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol?
2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol has a molecular weight of 677.16 g/mol, XLogP of 15.52, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol is sourced from PubChem (CID 101275914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).