4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate

C30H48O8 — CID 89033789

About 4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate

4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate (PubChem CID 89033789) has the molecular formula C30H48O8 and a molecular weight of 536.71 g/mol. Its IUPAC name is 4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate
• PubChem CID: 89033789
• Molecular Formula: C30H48O8
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.33
• IUPAC Name: 4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCCCOC(=O)CCC(=O)OC(=O)OCC(C)C
• InChI: InChI=1S/C30H48O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(31)35-23-19-24-36-28(32)21-22-29(33)38-30(34)37-25-26(2)3/h8-9,11-12,14-15,26H,4-7,10,13,16-25H2,1-3H3/b9-8-,12-11-,15-14-
• InChIKey: QOFCHNSBWUXQAM-ORZIMQNZSA-N
• XLogP: 7.17
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate?

The IUPAC name of 4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate (CID 89033789) is 4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate.

What is the SMILES notation for 4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate?

The canonical SMILES for 4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCCCOC(=O)CCC(=O)OC(=O)OCC(C)C.

What is the InChIKey of 4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate?

The InChIKey is QOFCHNSBWUXQAM-ORZIMQNZSA-N. The full InChI is InChI=1S/C30H48O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(31)35-23-19-24-36-28(32)21-22-29(33)38-30(34)37-25-26(2)3/h8-9,11-12,14-15,26H,4-7,10,13,16-25H2,1-3H3/b9-8-,12-11-,15-14-.

What are the key properties of 4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate?

4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate has a molecular weight of 536.71 g/mol, XLogP of 7.17, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(2-methylpropoxycarbonyl) 1-O-[3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] butanedioate is sourced from PubChem (CID 89033789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).