About 2-[6-[3-heptyl-6-[7-(2-methylidene-5-oxopyrrol-1-yl)heptyl]-4-octylcyclohex-3-en-1-yl]hexyl]cyclopent-4-ene-1,3-dione
2-[6-[3-heptyl-6-[7-(2-methylidene-5-oxopyrrol-1-yl)heptyl]-4-octylcyclohex-3-en-1-yl]hexyl]cyclopent-4-ene-1,3-dione (PubChem CID 144819237) has the molecular formula C44H71NO3
and a molecular weight of 662.06 g/mol. Its IUPAC name is 2-[6-[3-heptyl-6-[7-(2-methylidene-5-oxopyrrol-1-yl)heptyl]-4-octylcyclohex-3-en-1-yl]hexyl]cyclopent-4-ene-1,3-dione.
Molecular Properties
| Compound Name | 2-[6-[3-heptyl-6-[7-(2-methylidene-5-oxopyrrol-1-yl)heptyl]-4-octylcyclohex-3-en-1-yl]hexyl]cyclopent-4-ene-1,3-dione |
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| PubChem CID | 144819237 |
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| Molecular Formula | C44H71NO3 |
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| Molecular Weight | 662.06 g/mol |
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| Exact Mass | 661.54 |
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| IUPAC Name | 2-[6-[3-heptyl-6-[7-(2-methylidene-5-oxopyrrol-1-yl)heptyl]-4-octylcyclohex-3-en-1-yl]hexyl]cyclopent-4-ene-1,3-dione |
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| SMILES | C=C1C=CC(=O)N1CCCCCCCC1CC(CCCCCCCC)=C(CCCCCCC)CC1CCCCCCC1C(=O)C=CC1=O |
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| InChI | InChI=1S/C44H71NO3/c1-4-6-8-10-13-19-25-38-35-39(26-20-14-11-17-23-33-45-36(3)29-32-44(45)48)40(34-37(38)24-18-12-9-7-5-2)27-21-15-16-22-28-41-42(46)30-31-43(41)47/h29-32,39-41H,3-28,33-35H2,1-2H3 |
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| InChIKey | FHPVYKHOTUMXJY-UHFFFAOYSA-N |
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| XLogP | 12.34 |
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| TPSA | 54.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 28 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 662.06 |
| LogP ≤ 5 | 12.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 2-[6-[3-heptyl-6-[7-(2-methylidene-5-oxopyrrol-1-yl)heptyl]-4-octylcyclohex-3-en-1-yl]hexyl]cyclopent-4-ene-1,3-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[6-[3-heptyl-6-[7-(2-methylidene-5-oxopyrrol-1-yl)heptyl]-4-octylcyclohex-3-en-1-yl]hexyl]cyclopent-4-ene-1,3-dione?
The IUPAC name of 2-[6-[3-heptyl-6-[7-(2-methylidene-5-oxopyrrol-1-yl)heptyl]-4-octylcyclohex-3-en-1-yl]hexyl]cyclopent-4-ene-1,3-dione (CID 144819237) is 2-[6-[3-heptyl-6-[7-(2-methylidene-5-oxopyrrol-1-yl)heptyl]-4-octylcyclohex-3-en-1-yl]hexyl]cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-[6-[3-heptyl-6-[7-(2-methylidene-5-oxopyrrol-1-yl)heptyl]-4-octylcyclohex-3-en-1-yl]hexyl]cyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-[6-[3-heptyl-6-[7-(2-methylidene-5-oxopyrrol-1-yl)heptyl]-4-octylcyclohex-3-en-1-yl]hexyl]cyclopent-4-ene-1,3-dione is C=C1C=CC(=O)N1CCCCCCCC1CC(CCCCCCCC)=C(CCCCCCC)CC1CCCCCCC1C(=O)C=CC1=O.
What is the InChIKey of 2-[6-[3-heptyl-6-[7-(2-methylidene-5-oxopyrrol-1-yl)heptyl]-4-octylcyclohex-3-en-1-yl]hexyl]cyclopent-4-ene-1,3-dione?
The InChIKey is FHPVYKHOTUMXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H71NO3/c1-4-6-8-10-13-19-25-38-35-39(26-20-14-11-17-23-33-45-36(3)29-32-44(45)48)40(34-37(38)24-18-12-9-7-5-2)27-21-15-16-22-28-41-42(46)30-31-43(41)47/h29-32,39-41H,3-28,33-35H2,1-2H3.
What are the key properties of 2-[6-[3-heptyl-6-[7-(2-methylidene-5-oxopyrrol-1-yl)heptyl]-4-octylcyclohex-3-en-1-yl]hexyl]cyclopent-4-ene-1,3-dione?
2-[6-[3-heptyl-6-[7-(2-methylidene-5-oxopyrrol-1-yl)heptyl]-4-octylcyclohex-3-en-1-yl]hexyl]cyclopent-4-ene-1,3-dione has a molecular weight of 662.06 g/mol, XLogP of 12.34, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-heptyl-6-[7-(2-methylidene-5-oxopyrrol-1-yl)heptyl]-4-octylcyclohex-3-en-1-yl]hexyl]cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 144819237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).