[4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate

C100H160O20 — CID 91492059

IUPAC[4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(=O)OC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC(C)CC(=O)OC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCCC(=O)OC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCCCC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H34O4.3C20H32O4.C19H30O4/c1-4-21(2,3)20(23)24-8-6-5-7-18(22)25-19-16-10-14-9-15(12-16)13-17(19)11-14;1-5-20(3,4)19(22)23-12(2)6-17(21)24-18-15-8-13-7-14(10-15)11-16(18)9-13;1-5-19(2,3)18(22)23-7-6-17(21)24-20(4)15-9-13-8-14(11-15)12-16(20)10-13;1-4-20(2,3)19(22)23-7-5-6-17(21)24-18-15-9-13-8-14(11-15)12-16(18)10-13;1-5-19(3,4)18(21)22-11(2)17(20)23-16-14-7-12-6-13(9-14)10-15(16)8-12/h14-17,19H,4-13H2,1-3H3;12-16,18H,5-11H2,1-4H3;13-16H,5-12H2,1-4H3;13-16,18H,4-12H2,1-3H3;11-16H,5-10H2,1-4H3
InChIKeyAWXJTBJJBFXJBK-UHFFFAOYSA-N
MW1682.36 g/mol
LogP20.57
Rot. Bonds32

About [4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate

[4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate (PubChem CID 91492059) has the molecular formula C100H160O20 and a molecular weight of 1682.36 g/mol. Its IUPAC name is [4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
PubChem CID91492059
Molecular FormulaC100H160O20
Molecular Weight1682.36 g/mol
Exact Mass1681.15
IUPAC Name[4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)C(=O)OC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC(C)CC(=O)OC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCCC(=O)OC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCCCC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H34O4.3C20H32O4.C19H30O4/c1-4-21(2,3)20(23)24-8-6-5-7-18(22)25-19-16-10-14-9-15(12-16)13-17(19)11-14;1-5-20(3,4)19(22)23-12(2)6-17(21)24-18-15-8-13-7-14(10-15)11-16(18)9-13;1-5-19(2,3)18(22)23-7-6-17(21)24-20(4)15-9-13-8-14(11-15)12-16(20)10-13;1-4-20(2,3)19(22)23-7-5-6-17(21)24-18-15-9-13-8-14(11-15)12-16(18)10-13;1-5-19(3,4)18(21)22-11(2)17(20)23-16-14-7-12-6-13(9-14)10-15(16)8-12/h14-17,19H,4-13H2,1-3H3;12-16,18H,5-11H2,1-4H3;13-16H,5-12H2,1-4H3;13-16,18H,4-12H2,1-3H3;11-16H,5-10H2,1-4H3
InChIKeyAWXJTBJJBFXJBK-UHFFFAOYSA-N
XLogP20.57
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001682.36
LogP ≤ 520.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate 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

ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 91267656
[4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate
CID 59326379
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclopentyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[4-(1-methylcyclopentyl)oxy-4-oxobutyl] 2,2-dimethylbutanoate;[3-(1-methylcyclopentyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl] 2,2-dimethylbutanoate
CID 159214553
[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59289706
[3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 157272770
(2-methyl-2-adamantyl) 4-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxybutanoate
CID 59547577
2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate
CID 158916916
(2-methyl-2-adamantyl) 4-methoxybutanoate
CID 20625874
(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 91016179
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 20710374
[2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 163587731

Frequently Asked Questions

What is the IUPAC name of [4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate (CID 91492059) is [4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)C(=O)OC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC(C)CC(=O)OC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCCC(=O)OC1C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCCCC(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of [4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate?
The InChIKey is AWXJTBJJBFXJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4.3C20H32O4.C19H30O4/c1-4-21(2,3)20(23)24-8-6-5-7-18(22)25-19-16-10-14-9-15(12-16)13-17(19)11-14;1-5-20(3,4)19(22)23-12(2)6-17(21)24-18-15-8-13-7-14(10-15)11-16(18)9-13;1-5-19(2,3)18(22)23-7-6-17(21)24-20(4)15-9-13-8-14(11-15)12-16(20)10-13;1-4-20(2,3)19(22)23-7-5-6-17(21)24-18-15-9-13-8-14(11-15)12-16(18)10-13;1-5-19(3,4)18(21)22-11(2)17(20)23-16-14-7-12-6-13(9-14)10-15(16)8-12/h14-17,19H,4-13H2,1-3H3;12-16,18H,5-11H2,1-4H3;13-16H,5-12H2,1-4H3;13-16,18H,4-12H2,1-3H3;11-16H,5-10H2,1-4H3.
What are the key properties of [4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate?
[4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate has a molecular weight of 1682.36 g/mol, XLogP of 20.57, 32 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 91492059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).