2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate

C93H158O10 — CID 90965258

IUPAC2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C(C)C)C1CC2CCCC(C2)C1.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCCCC1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H34O2.C19H32O2.C19H34O2.C18H30O2.C17H28O2/c1-5-7-8-20(22-18(21)19(3,4)6-2)16-10-14-9-15(12-16)13-17(20)11-14;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-6-19(4,5)18(20)21-17(13(2)3)16-11-14-8-7-9-15(10-14)12-16;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11/h14-17H,5-13H2,1-4H3;13-15H,6-12H2,1-5H3;13-17H,6-12H2,1-5H3;12-15H,5-11H2,1-4H3;11-14H,5-10H2,1-4H3
InChIKeyKDBGDBNYZDDGLY-UHFFFAOYSA-N
MW1436.28 g/mol
LogP24.27
Rot. Bonds22

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 90965258) has the molecular formula C93H158O10 and a molecular weight of 1436.28 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
PubChem CID90965258
Molecular FormulaC93H158O10
Molecular Weight1436.28 g/mol
Exact Mass1435.19
IUPAC Name2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C(C)C)C1CC2CCCC(C2)C1.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCCCC1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H34O2.C19H32O2.C19H34O2.C18H30O2.C17H28O2/c1-5-7-8-20(22-18(21)19(3,4)6-2)16-10-14-9-15(12-16)13-17(20)11-14;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-6-19(4,5)18(20)21-17(13(2)3)16-11-14-8-7-9-15(10-14)12-16;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11/h14-17H,5-13H2,1-4H3;13-15H,6-12H2,1-5H3;13-17H,6-12H2,1-5H3;12-15H,5-11H2,1-4H3;11-14H,5-10H2,1-4H3
InChIKeyKDBGDBNYZDDGLY-UHFFFAOYSA-N
XLogP24.27
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001436.28
LogP ≤ 524.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate
CID 123222918
(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 91016179
(2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473185
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 160741292
2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 123217123
[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate
CID 23528275
ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 91267656
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
(1-butylcyclopentyl) 2-methylbutanoate;(1-tert-butylcyclopentyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;(1-ethylcyclopentyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(1-methylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propylcyclohexyl) 2-methylbutanoate;(1-propylcyclopentyl) 2-methylbutanoate
CID 159880616
1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 161002860
2-(1-adamantyl)hexan-2-yl 2-methylprop-2-enoate;2-(1-adamantyl)hexan-2-yl prop-2-enoate;2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;2-(1-adamantyl)propan-2-yl prop-2-enoate;(2-butyl-2-adamantyl) 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;bis((2-methyl-2-adamantyl) 2-methylprop-2-enoate);(2-methyl-2-adamantyl) prop-2-enoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)propan-2-yl 2-methylprop-2-enoate
CID 157080967

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate (CID 90965258) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C(C)C)C1CC2CCCC(C2)C1.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCCCC1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The InChIKey is KDBGDBNYZDDGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2.C19H32O2.C19H34O2.C18H30O2.C17H28O2/c1-5-7-8-20(22-18(21)19(3,4)6-2)16-10-14-9-15(12-16)13-17(20)11-14;1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-6-19(4,5)18(20)21-17(13(2)3)16-11-14-8-7-9-15(10-14)12-16;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11/h14-17H,5-13H2,1-4H3;13-15H,6-12H2,1-5H3;13-17H,6-12H2,1-5H3;12-15H,5-11H2,1-4H3;11-14H,5-10H2,1-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 1436.28 g/mol, XLogP of 24.27, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 90965258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).