4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol

C39H64O2 — CID 135345643

IUPAC4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol
SMILESCCCCCCCCCc1cc(C(CCCCCCCC)c2ccc(O)c(CCCCCCCCC)c2)ccc1O
InChIInChI=1S/C39H64O2/c1-4-7-10-13-16-18-21-24-35-31-33(27-29-38(35)40)37(26-23-20-15-12-9-6-3)34-28-30-39(41)36(32-34)25-22-19-17-14-11-8-5-2/h27-32,37,40-41H,4-26H2,1-3H3
InChIKeyNMSIWRLFAAXUDX-UHFFFAOYSA-N
MW564.94 g/mol
LogP12.57
Rot. Bonds25

About 4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol

4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol (PubChem CID 135345643) has the molecular formula C39H64O2 and a molecular weight of 564.94 g/mol. Its IUPAC name is 4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol.

Molecular Properties

Compound Name4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol
PubChem CID135345643
Molecular FormulaC39H64O2
Molecular Weight564.94 g/mol
Exact Mass564.49
IUPAC Name4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol
SMILESCCCCCCCCCc1cc(C(CCCCCCCC)c2ccc(O)c(CCCCCCCCC)c2)ccc1O
InChIInChI=1S/C39H64O2/c1-4-7-10-13-16-18-21-24-35-31-33(27-29-38(35)40)37(26-23-20-15-12-9-6-3)34-28-30-39(41)36(32-34)25-22-19-17-14-11-8-5-2/h27-32,37,40-41H,4-26H2,1-3H3
InChIKeyNMSIWRLFAAXUDX-UHFFFAOYSA-N
XLogP12.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.94
LogP ≤ 512.57
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-[1-(4-hydroxy-3-propylphenyl)tetradecyl]-2-propylphenol
CID 172551030
4-[1-(4-hydroxy-3-methylphenyl)octyl]-2-methylphenol
CID 22321255
2-(3-butyl-4-hydroxyphenyl)-1-phenyltetradecan-1-one
CID 151181486
2-tridecylbenzene-1,4-diol
CID 19033717
CID 70568956
CID 70568956
4-[1-(3,4-dimethylphenyl)decyl]-1,2-dimethylbenzene
CID 23336050
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
4-nonyl-2-pentylphenol
CID 86162849
CID 70369806
CID 70369806
2-ethyl-4-[1-(3-ethyl-4-hydroxyphenyl)butyl]phenol
CID 139671739
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
4-bromo-2-dodecylphenol
CID 25207881

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol?
The IUPAC name of 4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol (CID 135345643) is 4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol.
What is the SMILES notation for 4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol?
The canonical SMILES for 4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol is CCCCCCCCCc1cc(C(CCCCCCCC)c2ccc(O)c(CCCCCCCCC)c2)ccc1O.
What is the InChIKey of 4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol?
The InChIKey is NMSIWRLFAAXUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64O2/c1-4-7-10-13-16-18-21-24-35-31-33(27-29-38(35)40)37(26-23-20-15-12-9-6-3)34-28-30-39(41)36(32-34)25-22-19-17-14-11-8-5-2/h27-32,37,40-41H,4-26H2,1-3H3.
What are the key properties of 4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol?
4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol has a molecular weight of 564.94 g/mol, XLogP of 12.57, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol is sourced from PubChem (CID 135345643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).