[2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate

C28H48O4 — CID 11080836

IUPAC[2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate
SMILESCCCCCC(CCCCC)C(O)c1c(O)cc(C(C)(C)C)c(OC(C)=O)c1C(C)(C)C
InChIInChI=1S/C28H48O4/c1-10-12-14-16-20(17-15-13-11-2)25(31)23-22(30)18-21(27(4,5)6)26(32-19(3)29)24(23)28(7,8)9/h18,20,25,30-31H,10-17H2,1-9H3
InChIKeyOCTPAXIWFQNGCA-UHFFFAOYSA-N
MW448.69 g/mol
LogP7.72
Rot. Bonds11

About [2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate

[2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate (PubChem CID 11080836) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate
PubChem CID11080836
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name[2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate
SMILESCCCCCC(CCCCC)C(O)c1c(O)cc(C(C)(C)C)c(OC(C)=O)c1C(C)(C)C
InChIInChI=1S/C28H48O4/c1-10-12-14-16-20(17-15-13-11-2)25(31)23-22(30)18-21(27(4,5)6)26(32-19(3)29)24(23)28(7,8)9/h18,20,25,30-31H,10-17H2,1-9H3
InChIKeyOCTPAXIWFQNGCA-UHFFFAOYSA-N
XLogP7.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate
CID 10880904
4-butoxy-2,5-ditert-butyl-3-methylphenol
CID 59123457
[2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate
CID 11784010
[2,6-ditert-butyl-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate
CID 10894037
[4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate
CID 54539154
2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
CID 157394982
3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid
CID 174750535
(3,5-ditert-butyl-4-hydroxyphenyl) 2-ethyloctanoate
CID 175259440
2-tert-butylbenzene-1,4-diol;ethyl acetate
CID 160880544
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)henicosanoate
CID 57302097
[2-tert-butyl-4-[(2R)-1-chloro-1-oxotetradecan-2-yl]oxyphenyl] acetate
CID 98048560
2-[(3-tert-butyl-4-hydroxyphenyl)methyl]icosanoic acid
CID 87131617

Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate?
The IUPAC name of [2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate (CID 11080836) is [2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate.
What is the SMILES notation for [2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate?
The canonical SMILES for [2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate is CCCCCC(CCCCC)C(O)c1c(O)cc(C(C)(C)C)c(OC(C)=O)c1C(C)(C)C.
What is the InChIKey of [2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate?
The InChIKey is OCTPAXIWFQNGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4/c1-10-12-14-16-20(17-15-13-11-2)25(31)23-22(30)18-21(27(4,5)6)26(32-19(3)29)24(23)28(7,8)9/h18,20,25,30-31H,10-17H2,1-9H3.
What are the key properties of [2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate?
[2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate has a molecular weight of 448.69 g/mol, XLogP of 7.72, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate is sourced from PubChem (CID 11080836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).