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

C90H160O12 — CID 160741292

IUPAC2-(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
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCC1
InChIInChI=1S/2C19H32O2.C14H26O2.2C13H24O2.C12H22O2/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h13-15H,6-12H2,1-5H3;12-16H,6-11H2,1-5H3;5-11H2,1-4H3;2*5-10H2,1-4H3;5-9H2,1-4H3
InChIKeyRVPSSODXWHVSCZ-UHFFFAOYSA-N
MW1434.26 g/mol
LogP24.53
Rot. Bonds22

About 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

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 (PubChem CID 160741292) has the molecular formula C90H160O12 and a molecular weight of 1434.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID160741292
Molecular FormulaC90H160O12
Molecular Weight1434.26 g/mol
Exact Mass1433.19
IUPAC Name2-(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
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCC1
InChIInChI=1S/2C19H32O2.C14H26O2.2C13H24O2.C12H22O2/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h13-15H,6-12H2,1-5H3;12-16H,6-11H2,1-5H3;5-11H2,1-4H3;2*5-10H2,1-4H3;5-9H2,1-4H3
InChIKeyRVPSSODXWHVSCZ-UHFFFAOYSA-N
XLogP24.53
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001434.26
LogP ≤ 524.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 159955540
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(1-methylcyclohexyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate
CID 160978298
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
[2-(2,2-dimethylbutanoyloxy)-2-adamantyl]methyl adamantane-1-carboxylate;[1-(2,2-dimethylbutanoyloxy)cyclohexyl]methyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl] 2,2-dimethylbutanoate
CID 158611626
tert-butyl 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 159238972
(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
2-(1-adamantyl)propan-2-yl prop-2-enoate;(2-ethyl-2-adamantyl) prop-2-enoate;(1-ethylcyclohexyl) prop-2-enoate;(1-ethylcyclopentyl) prop-2-enoate;(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) prop-2-enoate;(2-methyl-2-adamantyl) prop-2-enoate;(1-methylcyclohexyl) prop-2-enoate;(2-propan-2-yl-2-adamantyl) prop-2-enoate
CID 161160267
2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate
CID 160783432
2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate
CID 162118755
[1-(2,2-dimethylbutanoyloxy)cyclohexyl]methyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl] 2,2-dimethylbutanoate
CID 163528584
2-(1-adamantyl)propan-2-yl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;tert-butyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;ethane;(2-methyl-2-adamantyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;(1-methylcyclohexyl) 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 158933450
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-ethyl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclohexyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclooctyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1-ethylcyclopentyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(2-propan-2-yl-2-adamantyl) butanedioate;1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) butanedioate
CID 160727405

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCC1.
What is the InChIKey of 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?
The InChIKey is RVPSSODXWHVSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H32O2.C14H26O2.2C13H24O2.C12H22O2/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-6-18(4,5)17(20)21-19(12(2)3)15-8-13-7-14(10-15)11-16(19)9-13;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h13-15H,6-12H2,1-5H3;12-16H,6-11H2,1-5H3;5-11H2,1-4H3;2*5-10H2,1-4H3;5-9H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1434.26 g/mol, XLogP of 24.53, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160741292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).