4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol

C29H44O2 — CID 57052930

IUPAC4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol
SMILESCCCc1cc(CCCCCCCCCc2cc(C)c(O)c(CCC)c2)cc(C)c1O
InChIInChI=1S/C29H44O2/c1-5-14-26-20-24(18-22(3)28(26)30)16-12-10-8-7-9-11-13-17-25-19-23(4)29(31)27(21-25)15-6-2/h18-21,30-31H,5-17H2,1-4H3
InChIKeyALDKFSNCCCMRKG-UHFFFAOYSA-N
MW424.67 g/mol
LogP8.14
Rot. Bonds14

About 4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol

4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol (PubChem CID 57052930) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is 4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol.

Molecular Properties

Compound Name4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol
PubChem CID57052930
Molecular FormulaC29H44O2
Molecular Weight424.67 g/mol
Exact Mass424.33
IUPAC Name4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol
SMILESCCCc1cc(CCCCCCCCCc2cc(C)c(O)c(CCC)c2)cc(C)c1O
InChIInChI=1S/C29H44O2/c1-5-14-26-20-24(18-22(3)28(26)30)16-12-10-8-7-9-11-13-17-25-19-23(4)29(31)27(21-25)15-6-2/h18-21,30-31H,5-17H2,1-4H3
InChIKeyALDKFSNCCCMRKG-UHFFFAOYSA-N
XLogP8.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 58.14
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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Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol?
The IUPAC name of 4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol (CID 57052930) is 4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol.
What is the SMILES notation for 4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol?
The canonical SMILES for 4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol is CCCc1cc(CCCCCCCCCc2cc(C)c(O)c(CCC)c2)cc(C)c1O.
What is the InChIKey of 4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol?
The InChIKey is ALDKFSNCCCMRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O2/c1-5-14-26-20-24(18-22(3)28(26)30)16-12-10-8-7-9-11-13-17-25-19-23(4)29(31)27(21-25)15-6-2/h18-21,30-31H,5-17H2,1-4H3.
What are the key properties of 4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol?
4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol has a molecular weight of 424.67 g/mol, XLogP of 8.14, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol is sourced from PubChem (CID 57052930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).