[2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate

C25H38O3 — CID 11784010

IUPAC[2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(O)c(C=C2CCCCCCC2)c1C(C)(C)C
InChIInChI=1S/C25H38O3/c1-17(26)28-23-20(24(2,3)4)16-21(27)19(22(23)25(5,6)7)15-18-13-11-9-8-10-12-14-18/h15-16,27H,8-14H2,1-7H3
InChIKeyGKWRLKGYECXIIS-UHFFFAOYSA-N
MW386.58 g/mol
LogP7.04
Rot. Bonds2

About [2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate

[2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate (PubChem CID 11784010) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is [2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate
PubChem CID11784010
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name[2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(O)c(C=C2CCCCCCC2)c1C(C)(C)C
InChIInChI=1S/C25H38O3/c1-17(26)28-23-20(24(2,3)4)16-21(27)19(22(23)25(5,6)7)15-18-13-11-9-8-10-12-14-18/h15-16,27H,8-14H2,1-7H3
InChIKeyGKWRLKGYECXIIS-UHFFFAOYSA-N
XLogP7.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 57.04
H-Bond Donors ≤ 51
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-3-(cycloheptylidenemethyl)-4-hydroxyphenyl] acetate
CID 10894037
[3-(aminomethyl)-2,6-ditert-butyl-4-hydroxyphenyl] acetate
CID 10880904
[2,6-ditert-butyl-4-hydroxy-3-(1-hydroxy-2-pentylheptyl)phenyl] acetate
CID 11080836
(3,6-ditert-butyl-2-formylphenyl) acetate
CID 11219619
[2,4-ditert-butyl-6-(2-methylprop-1-enyl)phenyl] acetate
CID 59708783
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417
(2,7-ditert-butylpyren-1-yl) acetate
CID 102214859
[4,6-ditert-butyl-2-[(dimethylamino)methyl]-2-methyl-3H-1-benzothiophen-5-yl] acetate
CID 54539154
[4-[7-(4-acetyloxy-3,5-ditert-butylphenyl)-9,10-dibromoanthracen-2-yl]-2,6-ditert-butylphenyl] acetate
CID 177478950
(2,6-ditert-butyl-4-methylphenyl) cyclohexanecarboxylate
CID 11809687
(2-acetyloxy-4,6-ditert-butyl-2,3-dimethyl-3H-1-benzothiophen-5-yl) acetate
CID 150109439
[2,6-ditert-butyl-4-[2-(dimethylamino)-2-oxoethyl]phenyl] acetate
CID 101298072

Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate?
The IUPAC name of [2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate (CID 11784010) is [2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate.
What is the SMILES notation for [2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate?
The canonical SMILES for [2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate is CC(=O)Oc1c(C(C)(C)C)cc(O)c(C=C2CCCCCCC2)c1C(C)(C)C.
What is the InChIKey of [2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate?
The InChIKey is GKWRLKGYECXIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c1-17(26)28-23-20(24(2,3)4)16-21(27)19(22(23)25(5,6)7)15-18-13-11-9-8-10-12-14-18/h15-16,27H,8-14H2,1-7H3.
What are the key properties of [2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate?
[2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate has a molecular weight of 386.58 g/mol, XLogP of 7.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-3-(cyclooctylidenemethyl)-4-hydroxyphenyl] acetate is sourced from PubChem (CID 11784010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).