pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)

C88H138O38 — CID 173459467

About pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)

pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid) (PubChem CID 173459467) has the molecular formula C88H138O38 and a molecular weight of 1804.03 g/mol. Its IUPAC name is pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid).

Molecular Properties

• Compound Name: pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)
• PubChem CID: 173459467
• Molecular Formula: C88H138O38
• Molecular Weight: 1804.03 g/mol
• Exact Mass: 1802.89
• IUPAC Name: pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)
• SMILES: C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=CC(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCC
• InChI: InChI=1S/12C5H8O2.7C4H6O2/c7*1-4(2)5(6)7-3;5*1-3-5(6)7-4-2;7*1-3(2)4(5)6/h7*1H2,2-3H3;5*3H,1,4H2,2H3;7*1H2,2H3,(H,5,6)
• InChIKey: JWICUFBWGAPYDZ-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 576.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1804.03
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)?

The IUPAC name of pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid) (CID 173459467) is pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid).

What is the SMILES notation for pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)?

The canonical SMILES for pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=C(C)C(=O)OC.C=CC(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCC.C=CC(=O)OCC.

What is the InChIKey of pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)?

The InChIKey is JWICUFBWGAPYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/12C5H8O2.7C4H6O2/c7*1-4(2)5(6)7-3;5*1-3-5(6)7-4-2;7*1-3(2)4(5)6/h7*1H2,2-3H3;5*3H,1,4H2,2H3;7*1H2,2H3,(H,5,6).

What are the key properties of pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)?

pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid) has a molecular weight of 1804.03 g/mol, XLogP of 13.36, 24 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 173459467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).