1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one

C44H62O5 — CID 23530127

IUPAC1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one
SMILESCCCCCC(=O)c1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(C(=O)CCCCC)c3O)c2O)c1O
InChIInChI=1S/C44H62O5/c1-12-14-16-18-37(45)35-26-33(43(6,7)8)24-30(40(35)48)20-28-22-32(42(3,4)5)23-29(39(28)47)21-31-25-34(44(9,10)11)27-36(41(31)49)38(46)19-17-15-13-2/h22-27,47-49H,12-21H2,1-11H3
InChIKeyYQMDOHJAVGVRER-UHFFFAOYSA-N
MW670.97 g/mol
LogP11.40
Rot. Bonds14

About 1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one

1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one (PubChem CID 23530127) has the molecular formula C44H62O5 and a molecular weight of 670.97 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one.

Molecular Properties

Compound Name1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one
PubChem CID23530127
Molecular FormulaC44H62O5
Molecular Weight670.97 g/mol
Exact Mass670.46
IUPAC Name1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one
SMILESCCCCCC(=O)c1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(C(=O)CCCCC)c3O)c2O)c1O
InChIInChI=1S/C44H62O5/c1-12-14-16-18-37(45)35-26-33(43(6,7)8)24-30(40(35)48)20-28-22-32(42(3,4)5)23-29(39(28)47)21-31-25-34(44(9,10)11)27-36(41(31)49)38(46)19-17-15-13-2/h22-27,47-49H,12-21H2,1-11H3
InChIKeyYQMDOHJAVGVRER-UHFFFAOYSA-N
XLogP11.40
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.97
LogP ≤ 511.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-tert-butyl-2-hydroxyphenyl)dodecan-1-one
CID 5212255
1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one
CID 70555715
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(5-tert-butyl-2-chlorophenyl)pentan-1-one
CID 83988564
3-amino-1-(5-tert-butyl-2,3-dihydroxyphenyl)propan-1-one
CID 117347056
1-(5-fluoro-2-hydroxyphenyl)octan-1-one
CID 86007473
1-(3,5-dichloro-2-hydroxyphenyl)octan-1-one
CID 21284637
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-(2,5-dihydroxyphenyl)dodecan-1-one
CID 14443793
1-(2,3,4-trihydroxy-5-propan-2-ylphenyl)undecan-1-one
CID 58626423
octadecyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 156861639
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one?
The IUPAC name of 1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one (CID 23530127) is 1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one.
What is the SMILES notation for 1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one?
The canonical SMILES for 1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one is CCCCCC(=O)c1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(C(=O)CCCCC)c3O)c2O)c1O.
What is the InChIKey of 1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one?
The InChIKey is YQMDOHJAVGVRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62O5/c1-12-14-16-18-37(45)35-26-33(43(6,7)8)24-30(40(35)48)20-28-22-32(42(3,4)5)23-29(39(28)47)21-31-25-34(44(9,10)11)27-36(41(31)49)38(46)19-17-15-13-2/h22-27,47-49H,12-21H2,1-11H3.
What are the key properties of 1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one?
1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one has a molecular weight of 670.97 g/mol, XLogP of 11.40, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-hexanoyl-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxyphenyl]hexan-1-one is sourced from PubChem (CID 23530127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).