[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate

C39H58O8 — CID 91269774

IUPAC[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1(CC(C)C)C2CC3CC(C2)CC1C3.C=CC(=O)OCC(=O)OC1(CC(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H30O4.C19H28O4/c1-12(2)10-20(24-18(21)11-23-19(22)13(3)4)16-6-14-5-15(8-16)9-17(20)7-14;1-4-17(20)22-11-18(21)23-19(10-12(2)3)15-6-13-5-14(8-15)9-16(19)7-13/h12,14-17H,3,5-11H2,1-2,4H3;4,12-16H,1,5-11H2,2-3H3
InChIKeyAYTLTYHULZJEBA-UHFFFAOYSA-N
MW654.89 g/mol
LogP7.39
Rot. Bonds12

About [2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate

[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate (PubChem CID 91269774) has the molecular formula C39H58O8 and a molecular weight of 654.89 g/mol. Its IUPAC name is [2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate
PubChem CID91269774
Molecular FormulaC39H58O8
Molecular Weight654.89 g/mol
Exact Mass654.41
IUPAC Name[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC1(CC(C)C)C2CC3CC(C2)CC1C3.C=CC(=O)OCC(=O)OC1(CC(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H30O4.C19H28O4/c1-12(2)10-20(24-18(21)11-23-19(22)13(3)4)16-6-14-5-15(8-16)9-17(20)7-14;1-4-17(20)22-11-18(21)23-19(10-12(2)3)15-6-13-5-14(8-15)9-16(19)7-13/h12,14-17H,3,5-11H2,1-2,4H3;4,12-16H,1,5-11H2,2-3H3
InChIKeyAYTLTYHULZJEBA-UHFFFAOYSA-N
XLogP7.39
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.89
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate 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-oxo-2-[(2-prop-2-enyl-2-adamantyl)oxy]ethyl] prop-2-enoate
CID 68570388
[1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 58106035
[2-[(2-butan-2-yl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(2-butan-2-yl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(2,5-dimethyl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[3-[(2,5-dimethyl-2-adamantyl)oxy]-3-oxopropyl] 2-methylprop-2-enoate;[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;methane
CID 159534250
[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylpropanoate
CID 66819764
[2-[2-(2-methyl-2-adamantyl)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 151559198
[2-(4,4-dimethylcyclohexyl)-5-methyl-2-adamantyl] prop-2-enoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[5-methyl-2-(5-methyl-2-bicyclo[2.2.1]heptanyl)-2-adamantyl] 2-methylprop-2-enoate;[5-methyl-2-(5-methyl-2-bicyclo[2.2.1]heptanyl)-2-adamantyl] prop-2-enoate
CID 157376495
[2-[(2-butan-2-yl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[2-[(2,5-dimethyl-2-adamantyl)oxy]-2-oxoethyl] prop-2-enoate;[3-[(2,5-dimethyl-2-adamantyl)oxy]-3-oxopropyl] 2-methylprop-2-enoate;[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(2-ethyl-5-methyl-2-adamantyl) 4-prop-2-enoyloxybutanoate;methane;[2-[(5-methyl-2-propan-2-yl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[(5-methyl-2-propyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;(5-methyl-2-propyl-2-adamantyl) 3-prop-2-enoyloxypropanoate
CID 157468001
[5-methyl-2-(2-methylpropyl)-2-adamantyl] 2-(prop-2-enoylamino)acetate
CID 58186194
(2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate
CID 58105934
(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate
CID 69439306
hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate
CID 162080101
[2-[[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(2-cyclopentyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(5-methyl-2-bicyclo[2.2.1]heptanyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(5-methyl-2-bicyclo[2.2.1]heptanyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[2-(3-methylcyclohexyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(3-methylcyclohexyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate
CID 161063255

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate?
The IUPAC name of [2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate (CID 91269774) is [2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for [2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate?
The canonical SMILES for [2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate is C=C(C)C(=O)OCC(=O)OC1(CC(C)C)C2CC3CC(C2)CC1C3.C=CC(=O)OCC(=O)OC1(CC(C)C)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate?
The InChIKey is AYTLTYHULZJEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4.C19H28O4/c1-12(2)10-20(24-18(21)11-23-19(22)13(3)4)16-6-14-5-15(8-16)9-17(20)7-14;1-4-17(20)22-11-18(21)23-19(10-12(2)3)15-6-13-5-14(8-15)9-16(19)7-13/h12,14-17H,3,5-11H2,1-2,4H3;4,12-16H,1,5-11H2,2-3H3.
What are the key properties of [2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate?
[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate has a molecular weight of 654.89 g/mol, XLogP of 7.39, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 91269774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).