2,4-dimethyl-6-triacontan-2-ylphenol

C38H70O — CID 19904487

IUPAC2,4-dimethyl-6-triacontan-2-ylphenol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1O
InChIInChI=1S/C38H70O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-35(3)37-33-34(2)32-36(4)38(37)39/h32-33,35,39H,5-31H2,1-4H3
InChIKeyVSFFXGITFFBNSQ-UHFFFAOYSA-N
MW542.98 g/mol
LogP13.67
Rot. Bonds28

About 2,4-dimethyl-6-triacontan-2-ylphenol

2,4-dimethyl-6-triacontan-2-ylphenol (PubChem CID 19904487) has the molecular formula C38H70O and a molecular weight of 542.98 g/mol. Its IUPAC name is 2,4-dimethyl-6-triacontan-2-ylphenol.

Molecular Properties

Compound Name2,4-dimethyl-6-triacontan-2-ylphenol
PubChem CID19904487
Molecular FormulaC38H70O
Molecular Weight542.98 g/mol
Exact Mass542.54
IUPAC Name2,4-dimethyl-6-triacontan-2-ylphenol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1O
InChIInChI=1S/C38H70O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-35(3)37-33-34(2)32-36(4)38(37)39/h32-33,35,39H,5-31H2,1-4H3
InChIKeyVSFFXGITFFBNSQ-UHFFFAOYSA-N
XLogP13.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.98
LogP ≤ 513.67
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-di(hexadecan-2-yl)-4-propylphenol
CID 21499301
2-hydroxy-5-methyl-3-octan-2-ylbenzoic acid
CID 22256255
4-butyl-2,6-di(icosan-2-yl)phenol
CID 21499273
1,3,5-trimethyl-2-octan-2-ylbenzene
CID 101366430
2-chloro-6-hexan-2-yl-4-methylphenol
CID 71385576
4-(butoxymethyl)-2-dodecan-2-yl-6-methylphenol
CID 19868288
(2S)-2-amino-3-(2,4-dimethyl-6-tetradecan-2-ylphenyl)propanoic acid
CID 68811760
2-butan-2-yl-4-tert-butyl-6-tetradecan-2-ylphenol
CID 18961291
4-chloro-5-methyl-2-octan-2-ylphenol
CID 15788408
1,3-dimethyl-5-tetradecan-2-ylbenzene
CID 54014931
2-[(1S)-1-aminobutyl]-4,6-dimethylphenol
CID 130920909
1-(2,4,6-trimethylphenyl)heptan-1-ol
CID 65148082

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-triacontan-2-ylphenol?
The IUPAC name of 2,4-dimethyl-6-triacontan-2-ylphenol (CID 19904487) is 2,4-dimethyl-6-triacontan-2-ylphenol.
What is the SMILES notation for 2,4-dimethyl-6-triacontan-2-ylphenol?
The canonical SMILES for 2,4-dimethyl-6-triacontan-2-ylphenol is CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1O.
What is the InChIKey of 2,4-dimethyl-6-triacontan-2-ylphenol?
The InChIKey is VSFFXGITFFBNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-35(3)37-33-34(2)32-36(4)38(37)39/h32-33,35,39H,5-31H2,1-4H3.
What are the key properties of 2,4-dimethyl-6-triacontan-2-ylphenol?
2,4-dimethyl-6-triacontan-2-ylphenol has a molecular weight of 542.98 g/mol, XLogP of 13.67, 28 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-triacontan-2-ylphenol is sourced from PubChem (CID 19904487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).