About tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene
tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene (PubChem CID 157360189) has the molecular formula C30H60N2O7
and a molecular weight of 560.82 g/mol. Its IUPAC name is tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene.
Molecular Properties
| Compound Name | tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene |
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| PubChem CID | 157360189 |
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| Molecular Formula | C30H60N2O7 |
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| Molecular Weight | 560.82 g/mol |
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| Exact Mass | 560.44 |
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| IUPAC Name | tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene |
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| SMILES | C=CCCCOC.COCCC/C=C(/C)NC(=O)OC(C)(C)C.COCCCC[C@@H](C)NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C12H25NO3.C12H23NO3.C6H12O/c2*1-10(8-6-7-9-15-5)13-11(14)16-12(2,3)4;1-3-4-5-6-7-2/h10H,6-9H2,1-5H3,(H,13,14);8H,6-7,9H2,1-5H3,(H,13,14);3H,1,4-6H2,2H3/b;10-8-;/t10-;;/m1../s1 |
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| InChIKey | BINXDWVGWVLADT-SRPDXQCZSA-N |
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| XLogP | 7.16 |
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| TPSA | 104.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.82 |
| LogP ≤ 5 | 7.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene?
The IUPAC name of tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene (CID 157360189) is tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene.
What is the SMILES notation for tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene?
The canonical SMILES for tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene is C=CCCCOC.COCCC/C=C(/C)NC(=O)OC(C)(C)C.COCCCC[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene?
The InChIKey is BINXDWVGWVLADT-SRPDXQCZSA-N. The full InChI is InChI=1S/C12H25NO3.C12H23NO3.C6H12O/c2*1-10(8-6-7-9-15-5)13-11(14)16-12(2,3)4;1-3-4-5-6-7-2/h10H,6-9H2,1-5H3,(H,13,14);8H,6-7,9H2,1-5H3,(H,13,14);3H,1,4-6H2,2H3/b;10-8-;/t10-;;/m1../s1.
What are the key properties of tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene?
tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene has a molecular weight of 560.82 g/mol, XLogP of 7.16, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-6-methoxyhexan-2-yl]carbamate;tert-butyl N-[(Z)-6-methoxyhex-2-en-2-yl]carbamate;5-methoxypent-1-ene is sourced from PubChem (CID 157360189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).