[2-[2,2-bis(but-3-enyl)hex-5-enoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C28H40O7 — CID 23396718

About [2-[2,2-bis(but-3-enyl)hex-5-enoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

[2-[2,2-bis(but-3-enyl)hex-5-enoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 23396718) has the molecular formula C28H40O7 and a molecular weight of 488.62 g/mol. Its IUPAC name is [2-[2,2-bis(but-3-enyl)hex-5-enoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[2,2-bis(but-3-enyl)hex-5-enoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
• PubChem CID: 23396718
• Molecular Formula: C28H40O7
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.28
• IUPAC Name: [2-[2,2-bis(but-3-enyl)hex-5-enoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
• SMILES: C=CCCC(CCC=C)(CCC=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
• InChI: InChI=1S/C28H40O7/c1-7-13-16-27(17-14-8-2,18-15-9-3)19-32-20-28(21-33-24(29)10-4,22-34-25(30)11-5)23-35-26(31)12-6/h7-12H,1-6,13-23H2
• InChIKey: NALRRJFRVDEKAO-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2,2-bis(but-3-enyl)hex-5-enoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The IUPAC name of [2-[2,2-bis(but-3-enyl)hex-5-enoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 23396718) is [2-[2,2-bis(but-3-enyl)hex-5-enoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

What is the SMILES notation for [2-[2,2-bis(but-3-enyl)hex-5-enoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The canonical SMILES for [2-[2,2-bis(but-3-enyl)hex-5-enoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CCCC(CCC=C)(CCC=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.

What is the InChIKey of [2-[2,2-bis(but-3-enyl)hex-5-enoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The InChIKey is NALRRJFRVDEKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O7/c1-7-13-16-27(17-14-8-2,18-15-9-3)19-32-20-28(21-33-24(29)10-4,22-34-25(30)11-5)23-35-26(31)12-6/h7-12H,1-6,13-23H2.

What are the key properties of [2-[2,2-bis(but-3-enyl)hex-5-enoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

[2-[2,2-bis(but-3-enyl)hex-5-enoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 488.62 g/mol, XLogP of 5.06, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,2-bis(but-3-enyl)hex-5-enoxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 23396718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).