4-hexatriacontyl-2,6-dimethylphenol

C44H82O — CID 71335537

IUPAC4-hexatriacontyl-2,6-dimethylphenol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C44H82O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-43-39-41(2)44(45)42(3)40-43/h39-40,45H,4-38H2,1-3H3
InChIKeyUPDTYMSGWVCHBP-UHFFFAOYSA-N
MW627.14 g/mol
LogP15.83
Rot. Bonds35

About 4-hexatriacontyl-2,6-dimethylphenol

4-hexatriacontyl-2,6-dimethylphenol (PubChem CID 71335537) has the molecular formula C44H82O and a molecular weight of 627.14 g/mol. Its IUPAC name is 4-hexatriacontyl-2,6-dimethylphenol.

Molecular Properties

Compound Name4-hexatriacontyl-2,6-dimethylphenol
PubChem CID71335537
Molecular FormulaC44H82O
Molecular Weight627.14 g/mol
Exact Mass626.64
IUPAC Name4-hexatriacontyl-2,6-dimethylphenol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(C)c(O)c(C)c1
InChIInChI=1S/C44H82O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-43-39-41(2)44(45)42(3)40-43/h39-40,45H,4-38H2,1-3H3
InChIKeyUPDTYMSGWVCHBP-UHFFFAOYSA-N
XLogP15.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.14
LogP ≤ 515.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-4-octadecylphenol
CID 66619575
2,6-dimethyl-4-pentylphenol
CID 22625507
4-[6-(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol
CID 174910624
4-(3-dodecylsulfanylpropyl)-2,6-dimethylphenol
CID 91051445
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
4-[9-(4-hydroxy-3-methyl-5-propylphenyl)nonyl]-2-methyl-6-propylphenol
CID 57052930
5-hexylbenzene-1,2,3-triol
CID 54026211
2,6-dimethyl-4-(2-octadecylperoxyethyl)phenol
CID 20761242
2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol
CID 20741015
2-hydroxy-3-methyl-5-nonylbenzenesulfonic acid
CID 19033675
2,4,6-triheptylphenol
CID 139692303
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661

Frequently Asked Questions

What is the IUPAC name of 4-hexatriacontyl-2,6-dimethylphenol?
The IUPAC name of 4-hexatriacontyl-2,6-dimethylphenol (CID 71335537) is 4-hexatriacontyl-2,6-dimethylphenol.
What is the SMILES notation for 4-hexatriacontyl-2,6-dimethylphenol?
The canonical SMILES for 4-hexatriacontyl-2,6-dimethylphenol is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(C)c(O)c(C)c1.
What is the InChIKey of 4-hexatriacontyl-2,6-dimethylphenol?
The InChIKey is UPDTYMSGWVCHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-43-39-41(2)44(45)42(3)40-43/h39-40,45H,4-38H2,1-3H3.
What are the key properties of 4-hexatriacontyl-2,6-dimethylphenol?
4-hexatriacontyl-2,6-dimethylphenol has a molecular weight of 627.14 g/mol, XLogP of 15.83, 35 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexatriacontyl-2,6-dimethylphenol is sourced from PubChem (CID 71335537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).