2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol

C28H50O2 — CID 87421552

IUPAC2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol
SMILESCCCCCCCCCCCCCCCCOCc1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H50O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-23-25-21-24(2)27(29)26(22-25)28(3,4)5/h21-22,29H,6-20,23H2,1-5H3
InChIKeyUPDWTBUVWFFFLT-UHFFFAOYSA-N
MW418.71 g/mol
LogP9.00
Rot. Bonds17

About 2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol

2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol (PubChem CID 87421552) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is 2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol
PubChem CID87421552
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol
SMILESCCCCCCCCCCCCCCCCOCc1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H50O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-23-25-21-24(2)27(29)26(22-25)28(3,4)5/h21-22,29H,6-20,23H2,1-5H3
InChIKeyUPDWTBUVWFFFLT-UHFFFAOYSA-N
XLogP9.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-(decoxymethyl)-6-propan-2-ylphenol
CID 87421639
2-tert-butyl-4-(ethoxymethyl)-6-methylphenol
CID 14982148
2,6-ditert-butyl-4-(7-methyloctoxymethyl)phenol
CID 139750570
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607
2-[2-[7-(3-tert-butyl-4-hydroxy-5-methylphenyl)heptanoyloxy]ethoxy]ethyl octadecanoate
CID 22766610
2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol
CID 21437807
(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate
CID 14274930
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
4-(butoxymethyl)-2-dodecan-2-yl-6-methylphenol
CID 19868288
2,6-ditert-butyl-4-decoxyphenol
CID 18417198

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol?
The IUPAC name of 2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol (CID 87421552) is 2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol.
What is the SMILES notation for 2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol?
The canonical SMILES for 2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol is CCCCCCCCCCCCCCCCOCc1cc(C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol?
The InChIKey is UPDWTBUVWFFFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-23-25-21-24(2)27(29)26(22-25)28(3,4)5/h21-22,29H,6-20,23H2,1-5H3.
What are the key properties of 2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol?
2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol has a molecular weight of 418.71 g/mol, XLogP of 9.00, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(hexadecoxymethyl)-6-methylphenol is sourced from PubChem (CID 87421552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).