1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate

C29H42O6 — CID 89211165

IUPAC1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate
SMILESC=C(C)C(=O)OCCOC1C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C29H42O6/c1-18(2)26(30)34-4-3-33-25-23-8-22-9-24(25)15-29(13-22,14-23)27(31)35-17-32-16-28-10-19-5-20(11-28)7-21(6-19)12-28/h19-25H,1,3-17H2,2H3
InChIKeyIQZPLRCHWZHJIL-UHFFFAOYSA-N
MW486.65 g/mol
LogP5.05
Rot. Bonds10

About 1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate

1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate (PubChem CID 89211165) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is 1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate.

Molecular Properties

Compound Name1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate
PubChem CID89211165
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate
SMILESC=C(C)C(=O)OCCOC1C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C29H42O6/c1-18(2)26(30)34-4-3-33-25-23-8-22-9-24(25)15-29(13-22,14-23)27(31)35-17-32-16-28-10-19-5-20(11-28)7-21(6-19)12-28/h19-25H,1,3-17H2,2H3
InChIKeyIQZPLRCHWZHJIL-UHFFFAOYSA-N
XLogP5.05
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089933
1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 89211214
[2-[2-(1-adamantylmethoxy)-2-oxoethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106029
2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium
CID 157258048
[3-methyl-3-(2-methylprop-2-enoyloxy)butyl] adamantane-1-carboxylate
CID 59637731
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane
CID 158367897
2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 89211255
1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate
CID 89089869
2-(1-formyloxyethoxy)ethyl adamantane-1-carboxylate
CID 21083076
bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
CID 70192145
4-O-(1-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 90440465
[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58325619

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate?
The IUPAC name of 1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate (CID 89211165) is 1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate.
What is the SMILES notation for 1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate?
The canonical SMILES for 1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate is C=C(C)C(=O)OCCOC1C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.
What is the InChIKey of 1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate?
The InChIKey is IQZPLRCHWZHJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O6/c1-18(2)26(30)34-4-3-33-25-23-8-22-9-24(25)15-29(13-22,14-23)27(31)35-17-32-16-28-10-19-5-20(11-28)7-21(6-19)12-28/h19-25H,1,3-17H2,2H3.
What are the key properties of 1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate?
1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate has a molecular weight of 486.65 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate is sourced from PubChem (CID 89211165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).