[1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate

C21H30O6 — CID 58106035

IUPAC[1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OCC(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H30O6/c1-5-21(16-7-14-6-15(9-16)10-17(21)8-14)27-18(22)11-25-20(24)13(4)26-19(23)12(2)3/h13-17H,2,5-11H2,1,3-4H3
InChIKeyVLJZBPLBENZUKQ-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.19
Rot. Bonds7

About [1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate

[1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate (PubChem CID 58106035) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is [1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
PubChem CID58106035
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name[1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OCC(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H30O6/c1-5-21(16-7-14-6-15(9-16)10-17(21)8-14)27-18(22)11-25-20(24)13(4)26-19(23)12(2)3/h13-17H,2,5-11H2,1,3-4H3
InChIKeyVLJZBPLBENZUKQ-UHFFFAOYSA-N
XLogP3.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylpropanoate
CID 66819764
(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate
CID 69439306
[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
(2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate
CID 58105934
[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 59326423
[1-[2-(4-methyl-3-oxopent-4-enoxy)-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 158277052
2-[1,4-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1,4-dioxobutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 89418741
[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
[4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate
CID 58527968
[2-[2-(2-methyl-2-adamantyl)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 151559198
(1-butoxy-1-oxopropan-2-yl) 2-methylprop-2-enoate
CID 58027740
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate (CID 58106035) is [1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(=O)OCC(=O)OC1(CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of [1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is VLJZBPLBENZUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-5-21(16-7-14-6-15(9-16)10-17(21)8-14)27-18(22)11-25-20(24)13(4)26-19(23)12(2)3/h13-17H,2,5-11H2,1,3-4H3.
What are the key properties of [1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate?
[1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 378.47 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 58106035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).