[2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate

C28H48O3 — CID 57009682

IUPAC[2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate
SMILESCCCC(=O)Oc1c(C(C)(C)C)cc(OCCC(C)CCCC(C)C)cc1C(C)(C)C
InChIInChI=1S/C28H48O3/c1-11-13-25(29)31-26-23(27(5,6)7)18-22(19-24(26)28(8,9)10)30-17-16-21(4)15-12-14-20(2)3/h18-21H,11-17H2,1-10H3
InChIKeyXNGNTBUZEGSYTE-UHFFFAOYSA-N
MW432.69 g/mol
LogP8.22
Rot. Bonds11

About [2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate

[2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate (PubChem CID 57009682) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate
PubChem CID57009682
Molecular FormulaC28H48O3
Molecular Weight432.69 g/mol
Exact Mass432.36
IUPAC Name[2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate
SMILESCCCC(=O)Oc1c(C(C)(C)C)cc(OCCC(C)CCCC(C)C)cc1C(C)(C)C
InChIInChI=1S/C28H48O3/c1-11-13-25(29)31-26-23(27(5,6)7)18-22(19-24(26)28(8,9)10)30-17-16-21(4)15-12-14-20(2)3/h18-21H,11-17H2,1-10H3
InChIKeyXNGNTBUZEGSYTE-UHFFFAOYSA-N
XLogP8.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenol
CID 15486872
3,7-dimethyloctyl pentanoate
CID 3022687
[3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate
CID 175426052
3,5-ditert-butyl-4-hexanoyloxybenzoic acid
CID 18955837
[(3R)-3,7-dimethyloctyl] octadecanoate
CID 98525173
3,7,11,15-tetramethylhexadecyl octanoate
CID 87585610
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
[4-methyl-3,5-bis(4-methyloctanoyloxy)phenyl] 4-methyloctanoate
CID 177246709
7-O-(3,7-dimethyloctyl) 1-O-octyl heptanedioate
CID 91718434
[4-heptoxy-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90032600
[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate
CID 138718417

Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate?
The IUPAC name of [2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate (CID 57009682) is [2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate.
What is the SMILES notation for [2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate?
The canonical SMILES for [2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate is CCCC(=O)Oc1c(C(C)(C)C)cc(OCCC(C)CCCC(C)C)cc1C(C)(C)C.
What is the InChIKey of [2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate?
The InChIKey is XNGNTBUZEGSYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O3/c1-11-13-25(29)31-26-23(27(5,6)7)18-22(19-24(26)28(8,9)10)30-17-16-21(4)15-12-14-20(2)3/h18-21H,11-17H2,1-10H3.
What are the key properties of [2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate?
[2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate has a molecular weight of 432.69 g/mol, XLogP of 8.22, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate is sourced from PubChem (CID 57009682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).