dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid

C26H40O11 — CID 6440984

About dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid

dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid (PubChem CID 6440984) has the molecular formula C26H40O11 and a molecular weight of 528.60 g/mol. Its IUPAC name is dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid.

Molecular Properties

• Compound Name: dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
• PubChem CID: 6440984
• Molecular Formula: C26H40O11
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.26
• IUPAC Name: dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid
• SMILES: C=C(C)C(=O)OCC1CO1.C=CC(=O)O.C=COC(C)=O.CCCCOC(=O)/C=C\C(=O)OCCCC
• InChI: InChI=1S/C12H20O4.C7H10O3.C4H6O2.C3H4O2/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;1-5(2)7(8)10-4-6-3-9-6;1-3-6-4(2)5;1-2-3(4)5/h7-8H,3-6,9-10H2,1-2H3;6H,1,3-4H2,2H3;3H,1H2,2H3;2H,1H2,(H,4,5)/b8-7-
• InChIKey: CIYMKKYDFVLVAM-IRYVOTIRSA-N
• XLogP: 3.68
• TPSA: 155.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid?

The IUPAC name of dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid (CID 6440984) is dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid.

What is the SMILES notation for dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid?

The canonical SMILES for dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid is C=C(C)C(=O)OCC1CO1.C=CC(=O)O.C=COC(C)=O.CCCCOC(=O)/C=C\C(=O)OCCCC.

What is the InChIKey of dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid?

The InChIKey is CIYMKKYDFVLVAM-IRYVOTIRSA-N. The full InChI is InChI=1S/C12H20O4.C7H10O3.C4H6O2.C3H4O2/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;1-5(2)7(8)10-4-6-3-9-6;1-3-6-4(2)5;1-2-3(4)5/h7-8H,3-6,9-10H2,1-2H3;6H,1,3-4H2,2H3;3H,1H2,2H3;2H,1H2,(H,4,5)/b8-7-;;;.

What are the key properties of dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid?

dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid has a molecular weight of 528.60 g/mol, XLogP of 3.68, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl (Z)-but-2-enedioate;ethenyl acetate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 6440984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).