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

C94H160O12 — CID 160978298

IUPAC2-(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
SMILESCCC(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)CCCCC1.CCC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(CC)CCCCC1
InChIInChI=1S/2C18H30O2.C17H28O2.C16H26O2.C13H24O2.C12H22O2/c1-5-12(2)16(19)20-17(3,4)18-9-13-6-14(10-18)8-15(7-13)11-18;1-5-12(4)17(19)20-18(11(2)3)15-7-13-6-14(9-15)10-16(18)8-13;1-4-11(3)16(18)19-17(5-2)14-7-12-6-13(9-14)10-15(17)8-12;1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-4-11(3)12(14)15-13(5-2)9-7-6-8-10-13;1-4-10(2)11(13)14-12(3)8-6-5-7-9-12/h12-15H,5-11H2,1-4H3;11-16H,5-10H2,1-4H3;11-15H,4-10H2,1-3H3;10-14H,4-9H2,1-3H3;11H,4-10H2,1-3H3;10H,4-9H2,1-3H3
InChIKeySZEBRFJHAPOERD-UHFFFAOYSA-N
MW1482.30 g/mol
LogP23.96
Rot. Bonds22

About 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

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 (PubChem CID 160978298) has the molecular formula C94H160O12 and a molecular weight of 1482.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID160978298
Molecular FormulaC94H160O12
Molecular Weight1482.30 g/mol
Exact Mass1481.19
IUPAC Name2-(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
SMILESCCC(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)CCCCC1.CCC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(CC)CCCCC1
InChIInChI=1S/2C18H30O2.C17H28O2.C16H26O2.C13H24O2.C12H22O2/c1-5-12(2)16(19)20-17(3,4)18-9-13-6-14(10-18)8-15(7-13)11-18;1-5-12(4)17(19)20-18(11(2)3)15-7-13-6-14(9-15)10-16(18)8-13;1-4-11(3)16(18)19-17(5-2)14-7-12-6-13(9-14)10-15(17)8-12;1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-4-11(3)12(14)15-13(5-2)9-7-6-8-10-13;1-4-10(2)11(13)14-12(3)8-6-5-7-9-12/h12-15H,5-11H2,1-4H3;11-16H,5-10H2,1-4H3;11-15H,4-10H2,1-3H3;10-14H,4-9H2,1-3H3;11H,4-10H2,1-3H3;10H,4-9H2,1-3H3
InChIKeySZEBRFJHAPOERD-UHFFFAOYSA-N
XLogP23.96
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001482.30
LogP ≤ 523.96
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-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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 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
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-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate
CID 157391393
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate
CID 159179051
[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
fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 90738806
2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate
CID 123222918

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)CCCCC1.CCC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(CC)CCCCC1.
What is the InChIKey of 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?
The InChIKey is SZEBRFJHAPOERD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H30O2.C17H28O2.C16H26O2.C13H24O2.C12H22O2/c1-5-12(2)16(19)20-17(3,4)18-9-13-6-14(10-18)8-15(7-13)11-18;1-5-12(4)17(19)20-18(11(2)3)15-7-13-6-14(9-15)10-16(18)8-13;1-4-11(3)16(18)19-17(5-2)14-7-12-6-13(9-14)10-15(17)8-12;1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-4-11(3)12(14)15-13(5-2)9-7-6-8-10-13;1-4-10(2)11(13)14-12(3)8-6-5-7-9-12/h12-15H,5-11H2,1-4H3;11-16H,5-10H2,1-4H3;11-15H,4-10H2,1-3H3;10-14H,4-9H2,1-3H3;11H,4-10H2,1-3H3;10H,4-9H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1482.30 g/mol, XLogP of 23.96, 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-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 is sourced from PubChem (CID 160978298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).