About benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol
benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol (PubChem CID 145114961) has the molecular formula C33H50N2O10
and a molecular weight of 634.77 g/mol. Its IUPAC name is benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol.
Molecular Properties
| Compound Name | benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol |
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| PubChem CID | 145114961 |
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| Molecular Formula | C33H50N2O10 |
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| Molecular Weight | 634.77 g/mol |
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| Exact Mass | 634.35 |
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| IUPAC Name | benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol |
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| SMILES | CCCCCO.COC1CCCCCC(=O)OC(C)C1.COc1ccnc(C(N)=O)c1OCOC(C)=O.O=Cc1ccccc1 |
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| InChI | InChI=1S/C11H20O3.C10H12N2O5.C7H6O.C5H12O/c1-9-8-10(13-2)6-4-3-5-7-11(12)14-9;1-6(13)16-5-17-9-7(15-2)3-4-12-8(9)10(11)14;8-6-7-4-2-1-3-5-7;1-2-3-4-5-6/h9-10H,3-8H2,1-2H3;3-4H,5H2,1-2H3,(H2,11,14);1-6H;6H,2-5H2,1H3 |
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| InChIKey | AABAWKLXDSYWGH-UHFFFAOYSA-N |
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| XLogP | 5.04 |
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| TPSA | 173.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 634.77 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol?
The IUPAC name of benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol (CID 145114961) is benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol.
What is the SMILES notation for benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol?
The canonical SMILES for benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol is CCCCCO.COC1CCCCCC(=O)OC(C)C1.COc1ccnc(C(N)=O)c1OCOC(C)=O.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol?
The InChIKey is AABAWKLXDSYWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3.C10H12N2O5.C7H6O.C5H12O/c1-9-8-10(13-2)6-4-3-5-7-11(12)14-9;1-6(13)16-5-17-9-7(15-2)3-4-12-8(9)10(11)14;8-6-7-4-2-1-3-5-7;1-2-3-4-5-6/h9-10H,3-8H2,1-2H3;3-4H,5H2,1-2H3,(H2,11,14);1-6H;6H,2-5H2,1H3.
What are the key properties of benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol?
benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol has a molecular weight of 634.77 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;(2-carbamoyl-4-methoxy-3-pyridinyl)oxymethyl acetate;8-methoxy-10-methyloxecan-2-one;pentan-1-ol is sourced from PubChem (CID 145114961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).