(17Z)-1-fluoro-18-undeca-1,3,5,7,9-pentaynylhentriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29-hexayne

C42H9F — CID 170937962

About (17Z)-1-fluoro-18-undeca-1,3,5,7,9-pentaynylhentriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29-hexayne

(17Z)-1-fluoro-18-undeca-1,3,5,7,9-pentaynylhentriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29-hexayne (PubChem CID 170937962) has the molecular formula C42H9F and a molecular weight of 532.53 g/mol. Its IUPAC name is (17Z)-1-fluoro-18-undeca-1,3,5,7,9-pentaynylhentriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29-hexayne.

Molecular Properties

• Compound Name: (17Z)-1-fluoro-18-undeca-1,3,5,7,9-pentaynylhentriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29-hexayne
• PubChem CID: 170937962
• Molecular Formula: C42H9F
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.07
• IUPAC Name: (17Z)-1-fluoro-18-undeca-1,3,5,7,9-pentaynylhentriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29-hexayne
• SMILES: CC#CC#CC#CC#CC#CC#C/C(C#CC#CC#CC#CC#CC)=C\C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=CF
• InChI: InChI=1S/C42H9F/c1-3-5-7-9-11-13-19-23-27-31-35-39-42(38-34-30-26-22-12-10-8-6-4-2)40-36-32-28-24-20-17-15-14-16-18-21-25-29-33-37-41-43/h36,40-41H,1-2H3/b42-40-
• InChIKey: BKXSGAAXUCYPJB-GTXLIONYSA-N
• XLogP: 4.64
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17Z)-1-fluoro-18-undeca-1,3,5,7,9-pentaynylhentriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29-hexayne?

The IUPAC name of (17Z)-1-fluoro-18-undeca-1,3,5,7,9-pentaynylhentriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29-hexayne (CID 170937962) is (17Z)-1-fluoro-18-undeca-1,3,5,7,9-pentaynylhentriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29-hexayne.

What is the SMILES notation for (17Z)-1-fluoro-18-undeca-1,3,5,7,9-pentaynylhentriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29-hexayne?

The canonical SMILES for (17Z)-1-fluoro-18-undeca-1,3,5,7,9-pentaynylhentriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29-hexayne is CC#CC#CC#CC#CC#CC#C/C(C#CC#CC#CC#CC#CC)=C\C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=CF.

What is the InChIKey of (17Z)-1-fluoro-18-undeca-1,3,5,7,9-pentaynylhentriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29-hexayne?

The InChIKey is BKXSGAAXUCYPJB-GTXLIONYSA-N. The full InChI is InChI=1S/C42H9F/c1-3-5-7-9-11-13-19-23-27-31-35-39-42(38-34-30-26-22-12-10-8-6-4-2)40-36-32-28-24-20-17-15-14-16-18-21-25-29-33-37-41-43/h36,40-41H,1-2H3/b42-40-.

What are the key properties of (17Z)-1-fluoro-18-undeca-1,3,5,7,9-pentaynylhentriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29-hexayne?

(17Z)-1-fluoro-18-undeca-1,3,5,7,9-pentaynylhentriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29-hexayne has a molecular weight of 532.53 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (17Z)-1-fluoro-18-undeca-1,3,5,7,9-pentaynylhentriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,17-hexadecaen-19,21,23,25,27,29-hexayne is sourced from PubChem (CID 170937962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).