2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol

C50H86O2 — CID 88774454

IUPAC2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol
SMILESCC(C)CCCCCCCc1c(O)c(CCCCCCCC(C)C)c(-c2ccc(C(C)(C)C)cc2C(C)(C)C)c(O)c1CCCCCCCC(C)C
InChIInChI=1S/C50H86O2/c1-37(2)28-22-16-13-19-25-31-41-42(32-26-20-14-17-23-29-38(3)4)48(52)46(44(47(41)51)33-27-21-15-18-24-30-39(5)6)43-35-34-40(49(7,8)9)36-45(43)50(10,11)12/h34-39,51-52H,13-33H2,1-12H3
InChIKeyLALJGZKCHRMRLH-UHFFFAOYSA-N
MW719.24 g/mol
LogP15.98
Rot. Bonds25

About 2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol

2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol (PubChem CID 88774454) has the molecular formula C50H86O2 and a molecular weight of 719.24 g/mol. Its IUPAC name is 2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol
PubChem CID88774454
Molecular FormulaC50H86O2
Molecular Weight719.24 g/mol
Exact Mass718.66
IUPAC Name2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol
SMILESCC(C)CCCCCCCc1c(O)c(CCCCCCCC(C)C)c(-c2ccc(C(C)(C)C)cc2C(C)(C)C)c(O)c1CCCCCCCC(C)C
InChIInChI=1S/C50H86O2/c1-37(2)28-22-16-13-19-25-31-41-42(32-26-20-14-17-23-29-38(3)4)48(52)46(44(47(41)51)33-27-21-15-18-24-30-39(5)6)43-35-34-40(49(7,8)9)36-45(43)50(10,11)12/h34-39,51-52H,13-33H2,1-12H3
InChIKeyLALJGZKCHRMRLH-UHFFFAOYSA-N
XLogP15.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.24
LogP ≤ 515.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methylheptyl)benzene-1,3,5-triol
CID 22165808
3-[4-(2,4-ditert-butylphenyl)butyl]-2-[1-[2-[4-(2,4-ditert-butylphenyl)butyl]-6-hydroxy-3-(2-methylpropyl)phenyl]ethyl]-4-(2-methylpropyl)phenol
CID 150861035
1-tert-butyl-2-[2-(6-methylheptyl)phenyl]benzene
CID 54002982
2,6-bis(6-methylheptyl)phenol
CID 14252215
2,6-ditert-butyl-4-(7-methyloctoxymethyl)phenol
CID 139750570
2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride
CID 171221472
bis(6-methylheptyl) 4-tert-butylbenzene-1,2-dicarboxylate
CID 23502171
3,5-ditert-butyl-4-(2,4-ditert-butylphenyl)-2-hydroxybenzoic acid
CID 87633627
1,4-ditert-butyl-2,5-bis(2,6-ditert-butylphenoxy)-3,6-bis(8-methylnonyl)benzene;dihydroxyphosphanyl dihydrogen phosphite
CID 159604140
tris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite
CID 141350425
4-methyl-2-(10-methylundecyl)phenol
CID 19895157
3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol
CID 164890364

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol?
The IUPAC name of 2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol (CID 88774454) is 2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol.
What is the SMILES notation for 2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol?
The canonical SMILES for 2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol is CC(C)CCCCCCCc1c(O)c(CCCCCCCC(C)C)c(-c2ccc(C(C)(C)C)cc2C(C)(C)C)c(O)c1CCCCCCCC(C)C.
What is the InChIKey of 2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol?
The InChIKey is LALJGZKCHRMRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H86O2/c1-37(2)28-22-16-13-19-25-31-41-42(32-26-20-14-17-23-29-38(3)4)48(52)46(44(47(41)51)33-27-21-15-18-24-30-39(5)6)43-35-34-40(49(7,8)9)36-45(43)50(10,11)12/h34-39,51-52H,13-33H2,1-12H3.
What are the key properties of 2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol?
2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol has a molecular weight of 719.24 g/mol, XLogP of 15.98, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-ditert-butylphenyl)-3,5,6-tris(8-methylnonyl)benzene-1,4-diol is sourced from PubChem (CID 88774454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).