carbon dioxide;(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one

C33H48O5 — CID 157311326

About carbon dioxide;(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one

carbon dioxide;(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one (PubChem CID 157311326) has the molecular formula C33H48O5 and a molecular weight of 524.74 g/mol. Its IUPAC name is carbon dioxide;(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one.

Molecular Properties

• Compound Name: carbon dioxide;(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one
• PubChem CID: 157311326
• Molecular Formula: C33H48O5
• Molecular Weight: 524.74 g/mol
• Exact Mass: 524.35
• IUPAC Name: carbon dioxide;(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one
• SMILES: C/C=C/C(=O)CCCOCCCC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.O=C=O
• InChI: InChI=1S/C32H48O3.CO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-32(34)28-24-30-35-29-23-27-31(33)25-4-2;2-1-3/h4-6,8-9,11-12,14-15,17-18,20-21,25H,3,7,10,13,16,19,22-24,26-30H2,1-2H3;/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-4+
• InChIKey: BDBNZZZTVJLSBQ-ALEVWDJMSA-N
• XLogP: 8.17
• TPSA: 77.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.74
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 carbon dioxide;(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one?

The IUPAC name of carbon dioxide;(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one (CID 157311326) is carbon dioxide;(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one.

What is the SMILES notation for carbon dioxide;(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one?

The canonical SMILES for carbon dioxide;(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one is C/C=C/C(=O)CCCOCCCC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC.O=C=O.

What is the InChIKey of carbon dioxide;(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one?

The InChIKey is BDBNZZZTVJLSBQ-ALEVWDJMSA-N. The full InChI is InChI=1S/C32H48O3.CO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-32(34)28-24-30-35-29-23-27-31(33)25-4-2;2-1-3/h4-6,8-9,11-12,14-15,17-18,20-21,25H,3,7,10,13,16,19,22-24,26-30H2,1-2H3;/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-4+;.

What are the key properties of carbon dioxide;(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one?

carbon dioxide;(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one has a molecular weight of 524.74 g/mol, XLogP of 8.17, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;(7Z,10Z,13Z,16Z,19Z,22Z)-1-[(E)-4-oxohept-5-enoxy]pentacosa-7,10,13,16,19,22-hexaen-4-one is sourced from PubChem (CID 157311326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).