2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid

C29H36O15 — CID 118236025

About 2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid

2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid (PubChem CID 118236025) has the molecular formula C29H36O15 and a molecular weight of 624.59 g/mol. Its IUPAC name is 2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid
• PubChem CID: 118236025
• Molecular Formula: C29H36O15
• Molecular Weight: 624.59 g/mol
• Exact Mass: 624.21
• IUPAC Name: 2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid
• SMILES: C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)CC(CC(=O)O)C(=O)O)(COC(=O)C=C)COC(=O)C=C
• InChI: InChI=1S/C29H36O15/c1-6-22(32)40-15-28(16-41-23(33)7-2,12-20(27(37)38)11-21(30)31)13-39-14-29(17-42-24(34)8-3,18-43-25(35)9-4)19-44-26(36)10-5/h6-10,20H,1-5,11-19H2,(H,30,31)(H,37,38)
• InChIKey: QIOCKUQZJAGFEV-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 215.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid?

The IUPAC name of 2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid (CID 118236025) is 2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid.

What is the SMILES notation for 2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid?

The canonical SMILES for 2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid is C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)CC(CC(=O)O)C(=O)O)(COC(=O)C=C)COC(=O)C=C.

What is the InChIKey of 2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid?

The InChIKey is QIOCKUQZJAGFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O15/c1-6-22(32)40-15-28(16-41-23(33)7-2,12-20(27(37)38)11-21(30)31)13-39-14-29(17-42-24(34)8-3,18-43-25(35)9-4)19-44-26(36)10-5/h6-10,20H,1-5,11-19H2,(H,30,31)(H,37,38).

What are the key properties of 2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid?

2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid has a molecular weight of 624.59 g/mol, XLogP of 1.19, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propyl]butanedioic acid is sourced from PubChem (CID 118236025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).