2-(1-adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate

C32H52O3 — CID 123437897

IUPAC2-(1-adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1C=CC(OCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)=CC1)C(C)(C)C
InChIInChI=1S/C32H52O3/c1-9-30(5,6)20-27(29(2,3)4)25-10-12-26(13-11-25)34-21-28(33)35-31(7,8)32-17-22-14-23(18-32)16-24(15-22)19-32/h10,12-13,22-25,27H,9,11,14-21H2,1-8H3
InChIKeyGWZITXSFGSCWFB-UHFFFAOYSA-N
MW484.77 g/mol
LogP8.49
Rot. Bonds9

About 2-(1-adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate

2-(1-adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate (PubChem CID 123437897) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
PubChem CID123437897
Molecular FormulaC32H52O3
Molecular Weight484.77 g/mol
Exact Mass484.39
IUPAC Name2-(1-adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
SMILESCCC(C)(C)CC(C1C=CC(OCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)=CC1)C(C)(C)C
InChIInChI=1S/C32H52O3/c1-9-30(5,6)20-27(29(2,3)4)25-10-12-26(13-11-25)34-21-28(33)35-31(7,8)32-17-22-14-23(18-32)16-24(15-22)19-32/h10,12-13,22-25,27H,9,11,14-21H2,1-8H3
InChIKeyGWZITXSFGSCWFB-UHFFFAOYSA-N
XLogP8.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1-Adamantyl)cyclohexa-1,5-dien-1-yl]oxyacetic acid
CID 68014386
[(2R,4aS,6aS,6aS,12aS,14aS,14bR)-10,11-diacetyloxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,12a,13,14,14b-octahydro-1H-picen-2-yl]methyl acetate
CID 88031080
2-Cyclohexylpropan-2-yl 2-[[6-(3,3,6,6-tetramethyloctan-4-yl)-6,7-dihydronaphthalen-2-yl]oxy]acetate
CID 123166697
2-Cyclohexylpropan-2-yl 2-[(6-methyl-6,7-dihydronaphthalen-2-yl)oxy]acetate
CID 123246301
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-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-Cyclohexylpropan-2-yl 2-[11,11-dimethyl-9-(2-methylbutan-2-yl)trideca-4,6-dien-6-yl]oxyacetate
CID 123374111
Heptyl 2-[3-(2,2,5,5-tetramethylhexan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate
CID 123400369
2-Cyclohexylpropan-2-yl 2-[[6-(3,3-dimethylpentan-2-yl)-8,8a-dihydronaphthalen-2-yl]oxy]acetate
CID 123714540
2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)propan-2-yl 2-[(Z)-6-tert-butyl-5-ethyl-8,8-dimethylnon-3-en-2-yl]oxyacetate
CID 144554393

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate (CID 123437897) is 2-(1-adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate is CCC(C)(C)CC(C1C=CC(OCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)=CC1)C(C)(C)C.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate?
The InChIKey is GWZITXSFGSCWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52O3/c1-9-30(5,6)20-27(29(2,3)4)25-10-12-26(13-11-25)34-21-28(33)35-31(7,8)32-17-22-14-23(18-32)16-24(15-22)19-32/h10,12-13,22-25,27H,9,11,14-21H2,1-8H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate?
2-(1-adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate has a molecular weight of 484.77 g/mol, XLogP of 8.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-[4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexa-1,5-dien-1-yl]oxyacetate is sourced from PubChem (CID 123437897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).