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

C96H155NO12 — CID 162023711

IUPAC1-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
SMILESCCC(C)(C)C(=O)N1C(=O)C2C3CC(C4CCCC43)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1CC2(C)CCC1C2(C)C.CCC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC1CC2CCC1C2
InChIInChI=1S/C18H28O2.C17H25NO2.2C16H26O2.C16H28O2.C13H22O2/c1-4-18(2,3)17(19)20-14-9-12-8-13(14)16-11-6-5-10(7-11)15(12)16;1-4-17(2,3)16(20)18-14-12-8-11(13(14)15(18)19)9-6-5-7-10(9)12;1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-7-14(2,3)13(17)18-12-10-16(6)9-8-11(12)15(16,4)5;1-4-13(2,3)12(14)15-11-8-9-5-6-10(11)7-9/h10-16H,4-9H2,1-3H3;9-14H,4-8H2,1-3H3;11-13H,4-10H2,1-3H3;10-14H,4-9H2,1-3H3;11-12H,7-10H2,1-6H3;9-11H,4-8H2,1-3H3
InChIKeyYVBWNYYOLXVPPK-UHFFFAOYSA-N
MW1515.29 g/mol
LogP21.94
Rot. Bonds17

About 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

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 (PubChem CID 162023711) has the molecular formula C96H155NO12 and a molecular weight of 1515.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID162023711
Molecular FormulaC96H155NO12
Molecular Weight1515.29 g/mol
Exact Mass1514.15
IUPAC Name1-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
SMILESCCC(C)(C)C(=O)N1C(=O)C2C3CC(C4CCCC43)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1CC2(C)CCC1C2(C)C.CCC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC1CC2CCC1C2
InChIInChI=1S/C18H28O2.C17H25NO2.2C16H26O2.C16H28O2.C13H22O2/c1-4-18(2,3)17(19)20-14-9-12-8-13(14)16-11-6-5-10(7-11)15(12)16;1-4-17(2,3)16(20)18-14-12-8-11(13(14)15(18)19)9-6-5-7-10(9)12;1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-7-14(2,3)13(17)18-12-10-16(6)9-8-11(12)15(16,4)5;1-4-13(2,3)12(14)15-11-8-9-5-6-10(11)7-9/h10-16H,4-9H2,1-3H3;9-14H,4-8H2,1-3H3;11-13H,4-10H2,1-3H3;10-14H,4-9H2,1-3H3;11-12H,7-10H2,1-6H3;9-11H,4-8H2,1-3H3
InChIKeyYVBWNYYOLXVPPK-UHFFFAOYSA-N
XLogP21.94
TPSA168.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001515.29
LogP ≤ 521.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C(=O)N1C(=O)C2C3CC(C4CCCC43)C21.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1CC2(C)CCC1C2(C)C.CCC(C)(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC1CC2CC1C1CCCC21.CCC(C)(C)C(=O)OC1CC2CCC1C2.
What is the InChIKey of 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?
The InChIKey is YVBWNYYOLXVPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2.C17H25NO2.2C16H26O2.C16H28O2.C13H22O2/c1-4-18(2,3)17(19)20-14-9-12-8-13(14)16-11-6-5-10(7-11)15(12)16;1-4-17(2,3)16(20)18-14-12-8-11(13(14)15(18)19)9-6-5-7-10(9)12;1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-4-16(2,3)15(17)18-14-9-10-8-13(14)12-7-5-6-11(10)12;1-7-14(2,3)13(17)18-12-10-16(6)9-8-11(12)15(16,4)5;1-4-13(2,3)12(14)15-11-8-9-5-6-10(11)7-9/h10-16H,4-9H2,1-3H3;9-14H,4-8H2,1-3H3;11-13H,4-10H2,1-3H3;10-14H,4-9H2,1-3H3;11-12H,7-10H2,1-6H3;9-11H,4-8H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1515.29 g/mol, XLogP of 21.94, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162023711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).