4-butyl-2,6-di(icosan-2-yl)phenol

C50H94O — CID 21499273

IUPAC4-butyl-2,6-di(icosan-2-yl)phenol
SMILESCCCCCCCCCCCCCCCCCCC(C)c1cc(CCCC)cc(C(C)CCCCCCCCCCCCCCCCCC)c1O
InChIInChI=1S/C50H94O/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-45(4)48-43-47(42-11-8-3)44-49(50(48)51)46(5)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2/h43-46,51H,6-42H2,1-5H3
InChIKeyVJYSXJFCFPEXCY-UHFFFAOYSA-N
MW711.30 g/mol
LogP18.25
Rot. Bonds39

About 4-butyl-2,6-di(icosan-2-yl)phenol

4-butyl-2,6-di(icosan-2-yl)phenol (PubChem CID 21499273) has the molecular formula C50H94O and a molecular weight of 711.30 g/mol. Its IUPAC name is 4-butyl-2,6-di(icosan-2-yl)phenol.

Molecular Properties

Compound Name4-butyl-2,6-di(icosan-2-yl)phenol
PubChem CID21499273
Molecular FormulaC50H94O
Molecular Weight711.30 g/mol
Exact Mass710.73
IUPAC Name4-butyl-2,6-di(icosan-2-yl)phenol
SMILESCCCCCCCCCCCCCCCCCCC(C)c1cc(CCCC)cc(C(C)CCCCCCCCCCCCCCCCCC)c1O
InChIInChI=1S/C50H94O/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-45(4)48-43-47(42-11-8-3)44-49(50(48)51)46(5)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2/h43-46,51H,6-42H2,1-5H3
InChIKeyVJYSXJFCFPEXCY-UHFFFAOYSA-N
XLogP18.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.30
LogP ≤ 518.25
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
2,6-di(butan-2-yl)-4-butylphenol
CID 66619822
2,4-dimethyl-6-triacontan-2-ylphenol
CID 19904487
2-butan-2-yl-4-tert-butyl-6-tetradecan-2-ylphenol
CID 18961291
5-(4-methylpentyl)-2-undecan-2-ylbenzene-1,3-diol
CID 150677292
5-hexylbenzene-1,2,3-triol
CID 54026211
4-(butoxymethyl)-2-dodecan-2-yl-6-methylphenol
CID 19868288
3-undecan-2-ylbenzene-1,2-diol
CID 139758320
2-hexan-2-yl-4,6-di(propan-2-yl)phenol
CID 154085005
2-hydroxy-5-methyl-3-octan-2-ylbenzoic acid
CID 22256255
4-icosyl-2,6-bis(1-phenylethyl)phenol
CID 70441667
4-butyl-2,6-didodecylphenol
CID 66619638

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2,6-di(icosan-2-yl)phenol?
The IUPAC name of 4-butyl-2,6-di(icosan-2-yl)phenol (CID 21499273) is 4-butyl-2,6-di(icosan-2-yl)phenol.
What is the SMILES notation for 4-butyl-2,6-di(icosan-2-yl)phenol?
The canonical SMILES for 4-butyl-2,6-di(icosan-2-yl)phenol is CCCCCCCCCCCCCCCCCCC(C)c1cc(CCCC)cc(C(C)CCCCCCCCCCCCCCCCCC)c1O.
What is the InChIKey of 4-butyl-2,6-di(icosan-2-yl)phenol?
The InChIKey is VJYSXJFCFPEXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H94O/c1-6-9-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-45(4)48-43-47(42-11-8-3)44-49(50(48)51)46(5)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-10-7-2/h43-46,51H,6-42H2,1-5H3.
What are the key properties of 4-butyl-2,6-di(icosan-2-yl)phenol?
4-butyl-2,6-di(icosan-2-yl)phenol has a molecular weight of 711.30 g/mol, XLogP of 18.25, 39 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2,6-di(icosan-2-yl)phenol is sourced from PubChem (CID 21499273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).