1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate

C68H114O10 — CID 159088552

IUPAC1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)C(=O)OC1CC2CCC1(C)C2(C)C.CCC(C)C(=O)OC1CC2CCC1C2.CCC(C)C(=O)OC1CCCCC1
InChIInChI=1S/2C15H24O2.C15H26O2.C12H20O2.C11H20O2/c1-3-10(2)14(16)17-15-7-11-4-12(8-15)6-13(5-11)9-15;1-3-9(2)15(16)17-14-8-10-7-13(14)12-6-4-5-11(10)12;1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4;1-3-8(2)12(13)14-11-7-9-4-5-10(11)6-9;1-3-9(2)11(12)13-10-7-5-4-6-8-10/h10-13H,3-9H2,1-2H3;9-14H,3-8H2,1-2H3;10-12H,6-9H2,1-5H3;8-11H,3-7H2,1-2H3;9-10H,3-8H2,1-2H3
InChIKeyKBTMZUUKHUYIRO-UHFFFAOYSA-N
MW1091.65 g/mol
LogP16.41
Rot. Bonds15

About 1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate

1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate (PubChem CID 159088552) has the molecular formula C68H114O10 and a molecular weight of 1091.65 g/mol. Its IUPAC name is 1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate.

Molecular Properties

Compound Name1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
PubChem CID159088552
Molecular FormulaC68H114O10
Molecular Weight1091.65 g/mol
Exact Mass1090.84
IUPAC Name1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)C(=O)OC1CC2CCC1(C)C2(C)C.CCC(C)C(=O)OC1CC2CCC1C2.CCC(C)C(=O)OC1CCCCC1
InChIInChI=1S/2C15H24O2.C15H26O2.C12H20O2.C11H20O2/c1-3-10(2)14(16)17-15-7-11-4-12(8-15)6-13(5-11)9-15;1-3-9(2)15(16)17-14-8-10-7-13(14)12-6-4-5-11(10)12;1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4;1-3-8(2)12(13)14-11-7-9-4-5-10(11)6-9;1-3-9(2)11(12)13-10-7-5-4-6-8-10/h10-13H,3-9H2,1-2H3;9-14H,3-8H2,1-2H3;10-12H,6-9H2,1-5H3;8-11H,3-7H2,1-2H3;9-10H,3-8H2,1-2H3
InChIKeyKBTMZUUKHUYIRO-UHFFFAOYSA-N
XLogP16.41
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.65
LogP ≤ 516.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate with MolForge

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Related Compounds

tris(2-bicyclo[2.2.1]heptanyl 2-methylbutanoate);tetrakis(2-hydroxyethyl 2-methylbutanoate);methane;tetrakis(octadecyl 2-methylbutanoate);(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
CID 159211910
1-adamantyl 2-methylprop-2-enoate;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-bicyclo[2.2.1]heptanyl prop-2-enoate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 157325331
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl 2,2-difluoro-2-oxidoperoxysulfanylacetate;1-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-adamantyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;bis(2-bicyclo[2.2.1]heptanyl 2,2-difluoro-2-oxidoperoxysulfanylacetate);cyclobutyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cycloheptyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclohexyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclooctyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;cyclopentyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(2-methyl-2-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;8-tricyclo[5.2.1.02,6]decanyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 162170703
(3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
CID 91268785
2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 174747103
[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate
CID 21131318
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-sulfanylpropanoate
CID 107018949
bis(1-adamantylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate);cyclohexyloxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 160929816
2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane;2-methylbutanoic acid;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
CID 158197480
1-adamantyl 2,2-dimethylbutanoate;2-bicyclo[2.2.1]heptanyl 2,2-dimethylbutanoate;9-(2,2-dimethylbutanoyl)-9-azatetracyclo[5.4.1.02,6.08,11]dodecan-10-one;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate;(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 162023711
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-difluoroacetate
CID 58225971

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?
The IUPAC name of 1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate (CID 159088552) is 1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate.
What is the SMILES notation for 1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?
The canonical SMILES for 1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate is CCC(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)C(=O)OC1CC2CCC1(C)C2(C)C.CCC(C)C(=O)OC1CC2CCC1C2.CCC(C)C(=O)OC1CCCCC1.
What is the InChIKey of 1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?
The InChIKey is KBTMZUUKHUYIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H24O2.C15H26O2.C12H20O2.C11H20O2/c1-3-10(2)14(16)17-15-7-11-4-12(8-15)6-13(5-11)9-15;1-3-9(2)15(16)17-14-8-10-7-13(14)12-6-4-5-11(10)12;1-6-10(2)13(16)17-12-9-11-7-8-15(12,5)14(11,3)4;1-3-8(2)12(13)14-11-7-9-4-5-10(11)6-9;1-3-9(2)11(12)13-10-7-5-4-6-8-10/h10-13H,3-9H2,1-2H3;9-14H,3-8H2,1-2H3;10-12H,6-9H2,1-5H3;8-11H,3-7H2,1-2H3;9-10H,3-8H2,1-2H3.
What are the key properties of 1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate?
1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate has a molecular weight of 1091.65 g/mol, XLogP of 16.41, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-methylbutanoate;2-bicyclo[2.2.1]heptanyl 2-methylbutanoate;cyclohexyl 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylbutanoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate is sourced from PubChem (CID 159088552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).