About (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-naphthalen-1-yloxy-3-oxopropyl]cyclopentane-1-carboxylate
(1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-naphthalen-1-yloxy-3-oxopropyl]cyclopentane-1-carboxylate (PubChem CID 67858089) has the molecular formula C31H36O7
and a molecular weight of 520.62 g/mol. Its IUPAC name is (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-naphthalen-1-yloxy-3-oxopropyl]cyclopentane-1-carboxylate.
Molecular Properties
| Compound Name | (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-naphthalen-1-yloxy-3-oxopropyl]cyclopentane-1-carboxylate |
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| PubChem CID | 67858089 |
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| Molecular Formula | C31H36O7 |
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| Molecular Weight | 520.62 g/mol |
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| Exact Mass | 520.25 |
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| IUPAC Name | (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-naphthalen-1-yloxy-3-oxopropyl]cyclopentane-1-carboxylate |
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| SMILES | COCCOCC(CC1(C(=O)OC2(C(C)=O)C=CC=CC2)CCCC1)C(=O)Oc1cccc2ccccc12 |
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| InChI | InChI=1S/C31H36O7/c1-23(32)31(17-6-3-7-18-31)38-29(34)30(15-8-9-16-30)21-25(22-36-20-19-35-2)28(33)37-27-14-10-12-24-11-4-5-13-26(24)27/h3-7,10-14,17,25H,8-9,15-16,18-22H2,1-2H3 |
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| InChIKey | GPUQPYDMKSREAJ-UHFFFAOYSA-N |
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| XLogP | 5.36 |
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| TPSA | 88.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.62 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-naphthalen-1-yloxy-3-oxopropyl]cyclopentane-1-carboxylate?
The IUPAC name of (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-naphthalen-1-yloxy-3-oxopropyl]cyclopentane-1-carboxylate (CID 67858089) is (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-naphthalen-1-yloxy-3-oxopropyl]cyclopentane-1-carboxylate.
What is the SMILES notation for (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-naphthalen-1-yloxy-3-oxopropyl]cyclopentane-1-carboxylate?
The canonical SMILES for (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-naphthalen-1-yloxy-3-oxopropyl]cyclopentane-1-carboxylate is COCCOCC(CC1(C(=O)OC2(C(C)=O)C=CC=CC2)CCCC1)C(=O)Oc1cccc2ccccc12.
What is the InChIKey of (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-naphthalen-1-yloxy-3-oxopropyl]cyclopentane-1-carboxylate?
The InChIKey is GPUQPYDMKSREAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O7/c1-23(32)31(17-6-3-7-18-31)38-29(34)30(15-8-9-16-30)21-25(22-36-20-19-35-2)28(33)37-27-14-10-12-24-11-4-5-13-26(24)27/h3-7,10-14,17,25H,8-9,15-16,18-22H2,1-2H3.
What are the key properties of (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-naphthalen-1-yloxy-3-oxopropyl]cyclopentane-1-carboxylate?
(1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-naphthalen-1-yloxy-3-oxopropyl]cyclopentane-1-carboxylate has a molecular weight of 520.62 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylcyclohexa-2,4-dien-1-yl) 1-[2-(2-methoxyethoxymethyl)-3-naphthalen-1-yloxy-3-oxopropyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 67858089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).