2-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol

C41H60O3 — CID 15685507

IUPAC2-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol
SMILESCCCCCCCCCc1cc(C)cc(Cc2cc(C)cc(Cc3cc(C)cc(CCCCCCCCC)c3O)c2O)c1O
InChIInChI=1S/C41H60O3/c1-6-8-10-12-14-16-18-20-33-22-30(3)24-35(39(33)42)28-37-26-32(5)27-38(41(37)44)29-36-25-31(4)23-34(40(36)43)21-19-17-15-13-11-9-7-2/h22-27,42-44H,6-21,28-29H2,1-5H3
InChIKeyVLBZQNHLWMFCEI-UHFFFAOYSA-N
MW600.93 g/mol
LogP11.50
Rot. Bonds20

About 2-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol

2-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol (PubChem CID 15685507) has the molecular formula C41H60O3 and a molecular weight of 600.93 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol.

Molecular Properties

Compound Name2-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol
PubChem CID15685507
Molecular FormulaC41H60O3
Molecular Weight600.93 g/mol
Exact Mass600.45
IUPAC Name2-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol
SMILESCCCCCCCCCc1cc(C)cc(Cc2cc(C)cc(Cc3cc(C)cc(CCCCCCCCC)c3O)c2O)c1O
InChIInChI=1S/C41H60O3/c1-6-8-10-12-14-16-18-20-33-22-30(3)24-35(39(33)42)28-37-26-32(5)27-38(41(37)44)29-36-25-31(4)23-34(40(36)43)21-19-17-15-13-11-9-7-2/h22-27,42-44H,6-21,28-29H2,1-5H3
InChIKeyVLBZQNHLWMFCEI-UHFFFAOYSA-N
XLogP11.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.93
LogP ≤ 511.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol?
The IUPAC name of 2-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol (CID 15685507) is 2-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol.
What is the SMILES notation for 2-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol?
The canonical SMILES for 2-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol is CCCCCCCCCc1cc(C)cc(Cc2cc(C)cc(Cc3cc(C)cc(CCCCCCCCC)c3O)c2O)c1O.
What is the InChIKey of 2-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol?
The InChIKey is VLBZQNHLWMFCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60O3/c1-6-8-10-12-14-16-18-20-33-22-30(3)24-35(39(33)42)28-37-26-32(5)27-38(41(37)44)29-36-25-31(4)23-34(40(36)43)21-19-17-15-13-11-9-7-2/h22-27,42-44H,6-21,28-29H2,1-5H3.
What are the key properties of 2-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol?
2-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol has a molecular weight of 600.93 g/mol, XLogP of 11.50, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-5-methylphenyl]methyl]-4-methyl-6-nonylphenol is sourced from PubChem (CID 15685507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).