[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate

C89H154O10 — CID 162255699

IUPAC[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C2CC3CCC2C3)CCCC1.CCC(C)(C)C(=O)OC1(C2CC3CCC2C3)CCCCC1.CCC(C)(C)C(=O)OC1(C2CCCC2)CCCCC1.CCC(C)(C)C(=O)OC1(C2CCCCC2)CCCC1.CCC(C)(C)C(=O)OC1(C2CCCCC2)CCCCC1
InChIInChI=1S/C19H32O2.C18H30O2.C18H32O2.2C17H30O2/c1-4-18(2,3)17(20)21-19(10-6-5-7-11-19)16-13-14-8-9-15(16)12-14;1-4-17(2,3)16(19)20-18(9-5-6-10-18)15-12-13-7-8-14(15)11-13;1-4-17(2,3)16(19)20-18(13-9-6-10-14-18)15-11-7-5-8-12-15;1-4-16(2,3)15(18)19-17(12-8-5-9-13-17)14-10-6-7-11-14;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14/h14-16H,4-13H2,1-3H3;13-15H,4-12H2,1-3H3;15H,4-14H2,1-3H3;2*14H,4-13H2,1-3H3
InChIKeyZYOITOYNNNIUOP-UHFFFAOYSA-N
MW1384.20 g/mol
LogP24.79
Rot. Bonds20

About [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate

[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate (PubChem CID 162255699) has the molecular formula C89H154O10 and a molecular weight of 1384.20 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate
PubChem CID162255699
Molecular FormulaC89H154O10
Molecular Weight1384.20 g/mol
Exact Mass1383.15
IUPAC Name[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C2CC3CCC2C3)CCCC1.CCC(C)(C)C(=O)OC1(C2CC3CCC2C3)CCCCC1.CCC(C)(C)C(=O)OC1(C2CCCC2)CCCCC1.CCC(C)(C)C(=O)OC1(C2CCCCC2)CCCC1.CCC(C)(C)C(=O)OC1(C2CCCCC2)CCCCC1
InChIInChI=1S/C19H32O2.C18H30O2.C18H32O2.2C17H30O2/c1-4-18(2,3)17(20)21-19(10-6-5-7-11-19)16-13-14-8-9-15(16)12-14;1-4-17(2,3)16(19)20-18(9-5-6-10-18)15-12-13-7-8-14(15)11-13;1-4-17(2,3)16(19)20-18(13-9-6-10-14-18)15-11-7-5-8-12-15;1-4-16(2,3)15(18)19-17(12-8-5-9-13-17)14-10-6-7-11-14;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14/h14-16H,4-13H2,1-3H3;13-15H,4-12H2,1-3H3;15H,4-14H2,1-3H3;2*14H,4-13H2,1-3H3
InChIKeyZYOITOYNNNIUOP-UHFFFAOYSA-N
XLogP24.79
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001384.20
LogP ≤ 524.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2-methylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate;(1-cyclohexylcyclohexyl) 2-methylbutanoate;(1-cyclohexylcyclopentyl) 2-methylbutanoate;(1-cyclopentylcyclohexyl) 2-methylbutanoate;(1-cyclopentylcyclopentyl) 2-methylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclohexyl] 2-methylbutanoate;[1-(7-oxabicyclo[2.2.1]heptan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;3-(7-oxabicyclo[2.2.1]heptan-2-yl)pentan-3-yl 2,2-dimethylbutanoate;2-(7-oxabicyclo[2.2.1]heptan-2-yl)propan-2-yl 2,2-dimethylbutanoate
CID 159581339
(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate
CID 91140508
(2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate
CID 159689177
[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate
CID 21131318
(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473170
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate
CID 58372407
[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 163778187
[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[cyclohexyl(ethoxy)methyl] 2-methylbutanoate;[cyclohexyl(methoxy)methyl] 2-methylbutanoate;cyclohexyloxymethyl 2-methylbutanoate;[cyclopentyl(methoxy)methyl] 2-methylbutanoate;ethoxymethyl 2-methylbutanoate;(1-ethoxy-2-methylpropyl) 2-methylbutanoate;(2-ethyl-1-methoxybutyl) 2-methylbutanoate;methoxymethyl 2-methylbutanoate;(1-methoxy-2-methylpropyl) 2-methylbutanoate
CID 160577369
(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate
CID 59854404
(1-cyclohexylcyclopentyl) acetate
CID 12039389
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791

Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate (CID 162255699) is [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C2CC3CCC2C3)CCCC1.CCC(C)(C)C(=O)OC1(C2CC3CCC2C3)CCCCC1.CCC(C)(C)C(=O)OC1(C2CCCC2)CCCCC1.CCC(C)(C)C(=O)OC1(C2CCCCC2)CCCC1.CCC(C)(C)C(=O)OC1(C2CCCCC2)CCCCC1.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate?
The InChIKey is ZYOITOYNNNIUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C18H30O2.C18H32O2.2C17H30O2/c1-4-18(2,3)17(20)21-19(10-6-5-7-11-19)16-13-14-8-9-15(16)12-14;1-4-17(2,3)16(19)20-18(9-5-6-10-18)15-12-13-7-8-14(15)11-13;1-4-17(2,3)16(19)20-18(13-9-6-10-14-18)15-11-7-5-8-12-15;1-4-16(2,3)15(18)19-17(12-8-5-9-13-17)14-10-6-7-11-14;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14/h14-16H,4-13H2,1-3H3;13-15H,4-12H2,1-3H3;15H,4-14H2,1-3H3;2*14H,4-13H2,1-3H3.
What are the key properties of [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate?
[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate has a molecular weight of 1384.20 g/mol, XLogP of 24.79, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 162255699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).