tert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate

C24H42O3 — CID 123871429

IUPACtert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1=CC(C)=C(OCC(=O)OC(C)(C)C)CC1)C(C)(C)C
InChIInChI=1S/C24H42O3/c1-11-24(9,10)15-19(22(3,4)5)18-12-13-20(17(2)14-18)26-16-21(25)27-23(6,7)8/h14,19H,11-13,15-16H2,1-10H3
InChIKeyYAELJOASQGBFCE-UHFFFAOYSA-N
MW378.60 g/mol
LogP6.83
Rot. Bonds7

About tert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate

tert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate (PubChem CID 123871429) has the molecular formula C24H42O3 and a molecular weight of 378.60 g/mol. Its IUPAC name is tert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate
PubChem CID123871429
Molecular FormulaC24H42O3
Molecular Weight378.60 g/mol
Exact Mass378.31
IUPAC Nametert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1=CC(C)=C(OCC(=O)OC(C)(C)C)CC1)C(C)(C)C
InChIInChI=1S/C24H42O3/c1-11-24(9,10)15-19(22(3,4)5)18-12-13-20(17(2)14-18)26-16-21(25)27-23(6,7)8/h14,19H,11-13,15-16H2,1-10H3
InChIKeyYAELJOASQGBFCE-UHFFFAOYSA-N
XLogP6.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.60
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate with MolForge

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Related Compounds

ethyl 2-[(1,3,3,4-tetramethyl-5,6-dihydro-4H-naphthalen-2-yl)oxy]pentanoate
CID 67542162
2-[(5E)-6-tert-butyl-5-ethylidene-8,8-dimethyldecan-2-yl]oxyacetic acid
CID 88961650
2-Cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetate
CID 123166697
1-Cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate
CID 123176724
(1-Ethylcyclopentyl) 2-[[5-(2,2,5,5-tetramethylhexan-3-yl)-4a,5,6,8a-tetrahydronaphthalen-1-yl]oxy]acetate
CID 123223928
2-Cyclohexylpropan-2-yl 2-[3-(3,3-dimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123258371
2-Cyclohexylpropan-2-yl 2-[[6-(2,2,5,5-tetramethylhexan-3-yl)-6,7,8,8a-tetrahydronaphthalen-2-yl]oxy]acetate
CID 123298153
(1-Methylcyclopentyl) 2-[3-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123301023
(1-Ethylcyclohexyl) 2-[4-(3,3,6,6-tetramethyloctan-4-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123308683
2-Cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate
CID 123331568
2-Cyclopentylpropan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-4-yl)cyclohexen-1-yl]oxyacetate
CID 123362159
2-Cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate
CID 123374111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate (CID 123871429) is tert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate is CCC(C)(C)CC(C1=CC(C)=C(OCC(=O)OC(C)(C)C)CC1)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate?
The InChIKey is YAELJOASQGBFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O3/c1-11-24(9,10)15-19(22(3,4)5)18-12-13-20(17(2)14-18)26-16-21(25)27-23(6,7)8/h14,19H,11-13,15-16H2,1-10H3.
What are the key properties of tert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate?
tert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate has a molecular weight of 378.60 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,3-dien-1-yl]oxyacetate is sourced from PubChem (CID 123871429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).