[5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate

C31H40O12 — CID 58570179

About [5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate

[5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate (PubChem CID 58570179) has the molecular formula C31H40O12 and a molecular weight of 604.65 g/mol. Its IUPAC name is [5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate.

Molecular Properties

• Compound Name: [5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
• PubChem CID: 58570179
• Molecular Formula: C31H40O12
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.25
• IUPAC Name: [5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
• SMILES: C=CC(=O)CCC(COCC(CCOCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
• InChI: InChI=1S/C31H40O12/c1-7-24(32)13-14-30(20-40-26(34)9-3,21-41-27(35)10-4)18-39-19-31(22-42-28(36)11-5,23-43-29(37)12-6)15-16-38-17-25(33)8-2/h7-12H,1-6,13-23H2
• InChIKey: BNCQNTIYMFOERH-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of [5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?

The IUPAC name of [5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate (CID 58570179) is [5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate.

What is the SMILES notation for [5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?

The canonical SMILES for [5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate is C=CC(=O)CCC(COCC(CCOCC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.

What is the InChIKey of [5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?

The InChIKey is BNCQNTIYMFOERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O12/c1-7-24(32)13-14-30(20-40-26(34)9-3,21-41-27(35)10-4)18-39-19-31(22-42-28(36)11-5,23-43-29(37)12-6)15-16-38-17-25(33)8-2/h7-12H,1-6,13-23H2.

What are the key properties of [5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate?

[5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate has a molecular weight of 604.65 g/mol, XLogP of 2.59, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-oxo-2-[[4-(2-oxobut-3-enoxy)-2,2-bis(prop-2-enoyloxymethyl)butoxy]methyl]-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate is sourced from PubChem (CID 58570179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).