2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol

C49H84O2 — CID 70404380

IUPAC2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol
SMILESCCCCCCCCCc1ccc(O)c(Cc2c(O)ccc(CCCCCCCCC)c2CCCCCCCCC)c1CCCCCCCCC
InChIInChI=1S/C49H84O2/c1-5-9-13-17-21-25-29-33-42-37-39-48(50)46(44(42)35-31-27-23-19-15-11-7-3)41-47-45(36-32-28-24-20-16-12-8-4)43(38-40-49(47)51)34-30-26-22-18-14-10-6-2/h37-40,50-51H,5-36,41H2,1-4H3
InChIKeyCTXVWMJCHKANME-UHFFFAOYSA-N
MW705.21 g/mol
LogP15.86
Rot. Bonds34

About 2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol

2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol (PubChem CID 70404380) has the molecular formula C49H84O2 and a molecular weight of 705.21 g/mol. Its IUPAC name is 2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol.

Molecular Properties

Compound Name2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol
PubChem CID70404380
Molecular FormulaC49H84O2
Molecular Weight705.21 g/mol
Exact Mass704.65
IUPAC Name2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol
SMILESCCCCCCCCCc1ccc(O)c(Cc2c(O)ccc(CCCCCCCCC)c2CCCCCCCCC)c1CCCCCCCCC
InChIInChI=1S/C49H84O2/c1-5-9-13-17-21-25-29-33-42-37-39-48(50)46(44(42)35-31-27-23-19-15-11-7-3)41-47-45(36-32-28-24-20-16-12-8-4)43(38-40-49(47)51)34-30-26-22-18-14-10-6-2/h37-40,50-51H,5-36,41H2,1-4H3
InChIKeyCTXVWMJCHKANME-UHFFFAOYSA-N
XLogP15.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.21
LogP ≤ 515.86
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

3,4-diheptyl-2-hexylphenol
CID 66866250
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
molybdenum;2,3,4-tri(nonyl)phenol;dihydrochloride
CID 175333196
4-ethyl-2-heptyl-3-pentylphenol
CID 66865655
4-ethyl-3-hexyl-2-octylphenol
CID 66866506
2-pentyl-3,4-dipropylphenol
CID 66866454
2,3-dihexylbenzene-1,4-diol
CID 69329716
2,3-di(nonadecyl)phenol
CID 151687635
3,4-bis(2-aminoethyl)-2-nonylphenol
CID 160520570
3,4-dihexyl-2-sulfanylphenol
CID 150068054
2-dodecyl-4-ethyl-3-propylphenol
CID 66867159

Frequently Asked Questions

What is the IUPAC name of 2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol?
The IUPAC name of 2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol (CID 70404380) is 2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol.
What is the SMILES notation for 2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol?
The canonical SMILES for 2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol is CCCCCCCCCc1ccc(O)c(Cc2c(O)ccc(CCCCCCCCC)c2CCCCCCCCC)c1CCCCCCCCC.
What is the InChIKey of 2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol?
The InChIKey is CTXVWMJCHKANME-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H84O2/c1-5-9-13-17-21-25-29-33-42-37-39-48(50)46(44(42)35-31-27-23-19-15-11-7-3)41-47-45(36-32-28-24-20-16-12-8-4)43(38-40-49(47)51)34-30-26-22-18-14-10-6-2/h37-40,50-51H,5-36,41H2,1-4H3.
What are the key properties of 2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol?
2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol has a molecular weight of 705.21 g/mol, XLogP of 15.86, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol is sourced from PubChem (CID 70404380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).