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

C24H32O8 — CID 11476412

IUPACbis[2-(2-methylprop-2-enoyloxy)ethyl] adamantane-1,3-dicarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C12CC3CC(C1)CC(C(=O)OCCOC(=O)C(=C)C)(C3)C2
InChIInChI=1S/C24H32O8/c1-15(2)19(25)29-5-7-31-21(27)23-10-17-9-18(11-23)13-24(12-17,14-23)22(28)32-8-6-30-20(26)16(3)4/h17-18H,1,3,5-14H2,2,4H3
InChIKeyXWXPGBHETHIAJU-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.90
Rot. Bonds10

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

bis[2-(2-methylprop-2-enoyloxy)ethyl] adamantane-1,3-dicarboxylate (PubChem CID 11476412) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is bis[2-(2-methylprop-2-enoyloxy)ethyl] adamantane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-(2-methylprop-2-enoyloxy)ethyl] adamantane-1,3-dicarboxylate
PubChem CID11476412
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Namebis[2-(2-methylprop-2-enoyloxy)ethyl] adamantane-1,3-dicarboxylate
SMILESC=C(C)C(=O)OCCOC(=O)C12CC3CC(C1)CC(C(=O)OCCOC(=O)C(=C)C)(C3)C2
InChIInChI=1S/C24H32O8/c1-15(2)19(25)29-5-7-31-21(27)23-10-17-9-18(11-23)13-24(12-17,14-23)22(28)32-8-6-30-20(26)16(3)4/h17-18H,1,3,5-14H2,2,4H3
InChIKeyXWXPGBHETHIAJU-UHFFFAOYSA-N
XLogP2.90
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-(2-methylprop-2-enoyloxy)ethyl] adamantane-1,3-dicarboxylate?
The IUPAC name of bis[2-(2-methylprop-2-enoyloxy)ethyl] adamantane-1,3-dicarboxylate (CID 11476412) is bis[2-(2-methylprop-2-enoyloxy)ethyl] adamantane-1,3-dicarboxylate.
What is the SMILES notation for bis[2-(2-methylprop-2-enoyloxy)ethyl] adamantane-1,3-dicarboxylate?
The canonical SMILES for bis[2-(2-methylprop-2-enoyloxy)ethyl] adamantane-1,3-dicarboxylate is C=C(C)C(=O)OCCOC(=O)C12CC3CC(C1)CC(C(=O)OCCOC(=O)C(=C)C)(C3)C2.
What is the InChIKey of bis[2-(2-methylprop-2-enoyloxy)ethyl] adamantane-1,3-dicarboxylate?
The InChIKey is XWXPGBHETHIAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O8/c1-15(2)19(25)29-5-7-31-21(27)23-10-17-9-18(11-23)13-24(12-17,14-23)22(28)32-8-6-30-20(26)16(3)4/h17-18H,1,3,5-14H2,2,4H3.
What are the key properties of bis[2-(2-methylprop-2-enoyloxy)ethyl] adamantane-1,3-dicarboxylate?
bis[2-(2-methylprop-2-enoyloxy)ethyl] adamantane-1,3-dicarboxylate has a molecular weight of 448.51 g/mol, XLogP of 2.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-methylprop-2-enoyloxy)ethyl] adamantane-1,3-dicarboxylate is sourced from PubChem (CID 11476412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).