1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

C28H40O5 — CID 89211214

IUPAC1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC1C2CC3CC1CC(C(=O)OC(C)OCC14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C28H40O5/c1-16(2)25(29)33-24-22-7-21-8-23(24)14-28(12-21,13-22)26(30)32-17(3)31-15-27-9-18-4-19(10-27)6-20(5-18)11-27/h17-24H,1,4-15H2,2-3H3
InChIKeyJFJFZPVUXYOJIA-UHFFFAOYSA-N
MW456.62 g/mol
LogP5.42
Rot. Bonds7

About 1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate

1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (PubChem CID 89211214) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is 1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
PubChem CID89211214
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
SMILESC=C(C)C(=O)OC1C2CC3CC1CC(C(=O)OC(C)OCC14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C28H40O5/c1-16(2)25(29)33-24-22-7-21-8-23(24)14-28(12-21,13-22)26(30)32-17(3)31-15-27-9-18-4-19(10-27)6-20(5-18)11-27/h17-24H,1,4-15H2,2-3H3
InChIKeyJFJFZPVUXYOJIA-UHFFFAOYSA-N
XLogP5.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089934
[(1R)-1-acetyloxyethyl] adamantane-1-carboxylate
CID 137488462
1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate
CID 89211165
2-adamantyl 2-methylprop-2-enoate
CID 12039948
[5-(2,2-dimethylpropoxymethoxy)-2-adamantyl] 2-methylprop-2-enoate
CID 118920752
1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089933
bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
CID 70192145
2-[1-[[3-(2,2-difluoroethyl)-1-adamantyl]methoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 122692891
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029
1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate
CID 22895666
bis(1-(1-adamantylmethoxy)ethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 160583883
2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium
CID 157258048

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The IUPAC name of 1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate (CID 89211214) is 1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for 1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The canonical SMILES for 1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is C=C(C)C(=O)OC1C2CC3CC1CC(C(=O)OC(C)OCC14CC5CC(CC(C5)C1)C4)(C3)C2.
What is the InChIKey of 1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
The InChIKey is JFJFZPVUXYOJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O5/c1-16(2)25(29)33-24-22-7-21-8-23(24)14-28(12-21,13-22)26(30)32-17(3)31-15-27-9-18-4-19(10-27)6-20(5-18)11-27/h17-24H,1,4-15H2,2-3H3.
What are the key properties of 1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate?
1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate has a molecular weight of 456.62 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 89211214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).