bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate

C28H40O8 — CID 70192145

IUPACbis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
SMILESC=C(C)C(=O)OCC(C)COC(=O)C12CC3CC(C1)CC(C(=O)OCC(C)COC(=O)C(=C)C)(C3)C2
InChIInChI=1S/C28H40O8/c1-17(2)23(29)33-12-19(5)14-35-25(31)27-8-21-7-22(9-27)11-28(10-21,16-27)26(32)36-15-20(6)13-34-24(30)18(3)4/h19-22H,1,3,7-16H2,2,4-6H3
InChIKeyDVLTVCQNVLJFCZ-UHFFFAOYSA-N
MW504.62 g/mol
LogP4.17
Rot. Bonds12

About bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate

bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate (PubChem CID 70192145) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
PubChem CID70192145
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Namebis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
SMILESC=C(C)C(=O)OCC(C)COC(=O)C12CC3CC(C1)CC(C(=O)OCC(C)COC(=O)C(=C)C)(C3)C2
InChIInChI=1S/C28H40O8/c1-17(2)23(29)33-12-19(5)14-35-25(31)27-8-21-7-22(9-27)11-28(10-21,16-27)26(32)36-15-20(6)13-34-24(30)18(3)4/h19-22H,1,3,7-16H2,2,4-6H3
InChIKeyDVLTVCQNVLJFCZ-UHFFFAOYSA-N
XLogP4.17
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.17
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'}

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Related Compounds

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxyadamantane-1-carboxylate
CID 118892950
[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
CID 137432341
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705
2-[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]propyl 2-methylprop-2-enoate
CID 90787620
2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxymethyl)adamantane-1-carbonyl]oxypropane-1-sulfonate
CID 58372242
bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate
CID 139405841
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
[3,5-bis(2-methylprop-2-enoyloxymethyl)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58325619
[2-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 19428958
[3-(1-methoxy-2-methylpropoxy)-1-adamantyl]methyl 2-methylprop-2-enoate
CID 58445798
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134

Frequently Asked Questions

What is the IUPAC name of bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate?
The IUPAC name of bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate (CID 70192145) is bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate.
What is the SMILES notation for bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate?
The canonical SMILES for bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate is C=C(C)C(=O)OCC(C)COC(=O)C12CC3CC(C1)CC(C(=O)OCC(C)COC(=O)C(=C)C)(C3)C2.
What is the InChIKey of bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate?
The InChIKey is DVLTVCQNVLJFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O8/c1-17(2)23(29)33-12-19(5)14-35-25(31)27-8-21-7-22(9-27)11-28(10-21,16-27)26(32)36-15-20(6)13-34-24(30)18(3)4/h19-22H,1,3,7-16H2,2,4-6H3.
What are the key properties of bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate?
bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate has a molecular weight of 504.62 g/mol, XLogP of 4.17, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate is sourced from PubChem (CID 70192145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).