[(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

C35H54O2 — CID 165343265

About [(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

[(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 165343265) has the molecular formula C35H54O2 and a molecular weight of 506.82 g/mol. Its IUPAC name is [(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 165343265
• Molecular Formula: C35H54O2
• Molecular Weight: 506.82 g/mol
• Exact Mass: 506.41
• IUPAC Name: [(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: C=C[C@H](C#CC#CC/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C35H54O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35(36)37-34(6-3)32-30-28-26-24-22-18-16-14-12-10-8-5-2/h6,13,15,18-20,22,34H,3-5,7-12,14,16-17,21,23-25,27,29,31,33H2,1-2H3/b15-13-,20-19-,22-18-/t34-/m1/s1
• InChIKey: QALUBIVHAOUQRD-STQYEPQZSA-N
• XLogP: 10.21
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 23
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.82
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 165343265) is [(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate is C=C[C@H](C#CC#CC/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is QALUBIVHAOUQRD-STQYEPQZSA-N. The full InChI is InChI=1S/C35H54O2/c1-4-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35(36)37-34(6-3)32-30-28-26-24-22-18-16-14-12-10-8-5-2/h6,13,15,18-20,22,34H,3-5,7-12,14,16-17,21,23-25,27,29,31,33H2,1-2H3/b15-13-,20-19-,22-18-/t34-/m1/s1.

What are the key properties of [(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?

[(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 506.82 g/mol, XLogP of 10.21, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 165343265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).