[3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate

C93H162O22 — CID 159704404

IUPAC[3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCCCOCOC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.CCCOCOC12CC3(OCOCCC)CC(OCOCCC)(C1)CC(OC(=O)C(C)(C)CC)(C2)C3.CCCOCOC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.CCCOCOC12CC3CC(OCOCCC)(C1)CC(OC(=O)C(C)(C)CC)(C3)C2
InChIInChI=1S/C28H50O8.C24H42O6.C21H36O4.C20H34O4/c1-7-11-30-20-33-25-14-26(34-21-31-12-8-2)16-27(15-25,35-22-32-13-9-3)19-28(17-25,18-26)36-23(29)24(5,6)10-4;1-6-9-26-17-28-22-11-19-12-23(14-22,29-18-27-10-7-2)16-24(13-19,15-22)30-20(25)21(4,5)8-3;1-5-7-8-23-15-24-20-10-16-9-17(11-20)13-21(12-16,14-20)25-18(22)19(3,4)6-2;1-5-7-22-14-23-19-9-15-8-16(10-19)12-20(11-15,13-19)24-17(21)18(3,4)6-2/h7-22H2,1-6H3;19H,6-18H2,1-5H3;16-17H,5-15H2,1-4H3;15-16H,5-14H2,1-4H3
InChIKeyMYAJZSQXYRMBNI-UHFFFAOYSA-N
MW1632.30 g/mol
LogP19.79
Rot. Bonds48

About [3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate

[3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate (PubChem CID 159704404) has the molecular formula C93H162O22 and a molecular weight of 1632.30 g/mol. Its IUPAC name is [3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate
PubChem CID159704404
Molecular FormulaC93H162O22
Molecular Weight1632.30 g/mol
Exact Mass1631.16
IUPAC Name[3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCCCOCOC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.CCCOCOC12CC3(OCOCCC)CC(OCOCCC)(C1)CC(OC(=O)C(C)(C)CC)(C2)C3.CCCOCOC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.CCCOCOC12CC3CC(OCOCCC)(C1)CC(OC(=O)C(C)(C)CC)(C3)C2
InChIInChI=1S/C28H50O8.C24H42O6.C21H36O4.C20H34O4/c1-7-11-30-20-33-25-14-26(34-21-31-12-8-2)16-27(15-25,35-22-32-13-9-3)19-28(17-25,18-26)36-23(29)24(5,6)10-4;1-6-9-26-17-28-22-11-19-12-23(14-22,29-18-27-10-7-2)16-24(13-19,15-22)30-20(25)21(4,5)8-3;1-5-7-8-23-15-24-20-10-16-9-17(11-20)13-21(12-16,14-20)25-18(22)19(3,4)6-2;1-5-7-22-14-23-19-9-15-8-16(10-19)12-20(11-15,13-19)24-17(21)18(3,4)6-2/h7-22H2,1-6H3;19H,6-18H2,1-5H3;16-17H,5-15H2,1-4H3;15-16H,5-14H2,1-4H3
InChIKeyMYAJZSQXYRMBNI-UHFFFAOYSA-N
XLogP19.79
TPSA234.42 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001632.30
LogP ≤ 519.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate
CID 162240842
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[3-(2-methylbutan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclooctyl) 2,2-dimethylbutanoate;[3-(2-methylpentan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 161467192
[3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate
CID 58040843
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
CID 67967638
[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 58031130
1-(butoxymethoxy)adamantane
CID 11310968
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67967639
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
CID 70370799
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate (CID 159704404) is [3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate is CCCCOCOC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.CCCOCOC12CC3(OCOCCC)CC(OCOCCC)(C1)CC(OC(=O)C(C)(C)CC)(C2)C3.CCCOCOC12CC3CC(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.CCCOCOC12CC3CC(OCOCCC)(C1)CC(OC(=O)C(C)(C)CC)(C3)C2.
What is the InChIKey of [3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is MYAJZSQXYRMBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O8.C24H42O6.C21H36O4.C20H34O4/c1-7-11-30-20-33-25-14-26(34-21-31-12-8-2)16-27(15-25,35-22-32-13-9-3)19-28(17-25,18-26)36-23(29)24(5,6)10-4;1-6-9-26-17-28-22-11-19-12-23(14-22,29-18-27-10-7-2)16-24(13-19,15-22)30-20(25)21(4,5)8-3;1-5-7-8-23-15-24-20-10-16-9-17(11-20)13-21(12-16,14-20)25-18(22)19(3,4)6-2;1-5-7-22-14-23-19-9-15-8-16(10-19)12-20(11-15,13-19)24-17(21)18(3,4)6-2/h7-22H2,1-6H3;19H,6-18H2,1-5H3;16-17H,5-15H2,1-4H3;15-16H,5-14H2,1-4H3.
What are the key properties of [3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate?
[3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 1632.30 g/mol, XLogP of 19.79, 48 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159704404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).