About (5S)-2-ethenyl-1-[(Z)-3-ethoxy-2-methylprop-1-enyl]-5-[(3S)-3-methoxy-4-prop-1-en-2-yloxypent-4-enyl]-3-methylcycloundecane
(5S)-2-ethenyl-1-[(Z)-3-ethoxy-2-methylprop-1-enyl]-5-[(3S)-3-methoxy-4-prop-1-en-2-yloxypent-4-enyl]-3-methylcycloundecane (PubChem CID 90431931) has the molecular formula C29H50O3
and a molecular weight of 446.72 g/mol. Its IUPAC name is (5S)-2-ethenyl-1-[(Z)-3-ethoxy-2-methylprop-1-enyl]-5-[(3S)-3-methoxy-4-prop-1-en-2-yloxypent-4-enyl]-3-methylcycloundecane.
Molecular Properties
| Compound Name | (5S)-2-ethenyl-1-[(Z)-3-ethoxy-2-methylprop-1-enyl]-5-[(3S)-3-methoxy-4-prop-1-en-2-yloxypent-4-enyl]-3-methylcycloundecane |
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| PubChem CID | 90431931 |
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| Molecular Formula | C29H50O3 |
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| Molecular Weight | 446.72 g/mol |
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| Exact Mass | 446.38 |
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| IUPAC Name | (5S)-2-ethenyl-1-[(Z)-3-ethoxy-2-methylprop-1-enyl]-5-[(3S)-3-methoxy-4-prop-1-en-2-yloxypent-4-enyl]-3-methylcycloundecane |
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| SMILES | C=CC1C(C)C[C@H](CC[C@H](OC)C(=C)OC(=C)C)CCCCCCC1/C=C(/C)COCC |
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| InChI | InChI=1S/C29H50O3/c1-9-28-24(6)20-26(17-18-29(30-8)25(7)32-22(3)4)15-13-11-12-14-16-27(28)19-23(5)21-31-10-2/h9,19,24,26-29H,1,3,7,10-18,20-21H2,2,4-6,8H3/b23-19-/t24?,26-,27?,28?,29-/m0/s1 |
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| InChIKey | VTJXWZRBWLQQRM-MXWMCKKESA-N |
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| XLogP | 8.24 |
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| TPSA | 27.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 446.72 |
| LogP ≤ 5 | 8.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5S)-2-ethenyl-1-[(Z)-3-ethoxy-2-methylprop-1-enyl]-5-[(3S)-3-methoxy-4-prop-1-en-2-yloxypent-4-enyl]-3-methylcycloundecane?
The IUPAC name of (5S)-2-ethenyl-1-[(Z)-3-ethoxy-2-methylprop-1-enyl]-5-[(3S)-3-methoxy-4-prop-1-en-2-yloxypent-4-enyl]-3-methylcycloundecane (CID 90431931) is (5S)-2-ethenyl-1-[(Z)-3-ethoxy-2-methylprop-1-enyl]-5-[(3S)-3-methoxy-4-prop-1-en-2-yloxypent-4-enyl]-3-methylcycloundecane.
What is the SMILES notation for (5S)-2-ethenyl-1-[(Z)-3-ethoxy-2-methylprop-1-enyl]-5-[(3S)-3-methoxy-4-prop-1-en-2-yloxypent-4-enyl]-3-methylcycloundecane?
The canonical SMILES for (5S)-2-ethenyl-1-[(Z)-3-ethoxy-2-methylprop-1-enyl]-5-[(3S)-3-methoxy-4-prop-1-en-2-yloxypent-4-enyl]-3-methylcycloundecane is C=CC1C(C)C[C@H](CC[C@H](OC)C(=C)OC(=C)C)CCCCCCC1/C=C(/C)COCC.
What is the InChIKey of (5S)-2-ethenyl-1-[(Z)-3-ethoxy-2-methylprop-1-enyl]-5-[(3S)-3-methoxy-4-prop-1-en-2-yloxypent-4-enyl]-3-methylcycloundecane?
The InChIKey is VTJXWZRBWLQQRM-MXWMCKKESA-N. The full InChI is InChI=1S/C29H50O3/c1-9-28-24(6)20-26(17-18-29(30-8)25(7)32-22(3)4)15-13-11-12-14-16-27(28)19-23(5)21-31-10-2/h9,19,24,26-29H,1,3,7,10-18,20-21H2,2,4-6,8H3/b23-19-/t24?,26-,27?,28?,29-/m0/s1.
What are the key properties of (5S)-2-ethenyl-1-[(Z)-3-ethoxy-2-methylprop-1-enyl]-5-[(3S)-3-methoxy-4-prop-1-en-2-yloxypent-4-enyl]-3-methylcycloundecane?
(5S)-2-ethenyl-1-[(Z)-3-ethoxy-2-methylprop-1-enyl]-5-[(3S)-3-methoxy-4-prop-1-en-2-yloxypent-4-enyl]-3-methylcycloundecane has a molecular weight of 446.72 g/mol, XLogP of 8.24, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-ethenyl-1-[(Z)-3-ethoxy-2-methylprop-1-enyl]-5-[(3S)-3-methoxy-4-prop-1-en-2-yloxypent-4-enyl]-3-methylcycloundecane is sourced from PubChem (CID 90431931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).