About ethane;1-(3-methoxypropyl)-1-[[1-(3-methoxypropyl)-3-methyl-2-[(Z)-prop-1-enyl]inden-1-yl]methyl]-3-methyl-2-[(Z)-prop-1-enyl]indene;propane
ethane;1-(3-methoxypropyl)-1-[[1-(3-methoxypropyl)-3-methyl-2-[(Z)-prop-1-enyl]inden-1-yl]methyl]-3-methyl-2-[(Z)-prop-1-enyl]indene;propane (PubChem CID 144946863) has the molecular formula C40H58O2
and a molecular weight of 570.90 g/mol. Its IUPAC name is ethane;1-(3-methoxypropyl)-1-[[1-(3-methoxypropyl)-3-methyl-2-[(Z)-prop-1-enyl]inden-1-yl]methyl]-3-methyl-2-[(Z)-prop-1-enyl]indene;propane.
Molecular Properties
| Compound Name | ethane;1-(3-methoxypropyl)-1-[[1-(3-methoxypropyl)-3-methyl-2-[(Z)-prop-1-enyl]inden-1-yl]methyl]-3-methyl-2-[(Z)-prop-1-enyl]indene;propane |
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| PubChem CID | 144946863 |
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| Molecular Formula | C40H58O2 |
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| Molecular Weight | 570.90 g/mol |
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| Exact Mass | 570.44 |
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| IUPAC Name | ethane;1-(3-methoxypropyl)-1-[[1-(3-methoxypropyl)-3-methyl-2-[(Z)-prop-1-enyl]inden-1-yl]methyl]-3-methyl-2-[(Z)-prop-1-enyl]indene;propane |
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| SMILES | C/C=C\C1=C(C)c2ccccc2C1(CCCOC)CC1(CCCOC)C(/C=C\C)=C(C)c2ccccc21.CC.CCC |
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| InChI | InChI=1S/C35H44O2.C3H8.C2H6/c1-7-15-30-26(3)28-17-9-11-19-32(28)34(30,21-13-23-36-5)25-35(22-14-24-37-6)31(16-8-2)27(4)29-18-10-12-20-33(29)35;1-3-2;1-2/h7-12,15-20H,13-14,21-25H2,1-6H3;3H2,1-2H3;1-2H3/b15-7-,16-8-;; |
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| InChIKey | MCNYRKQNCVKEFC-XEYMZDERSA-N |
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| XLogP | 11.27 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.90 |
| LogP ≤ 5 | 11.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze ethane;1-(3-methoxypropyl)-1-[[1-(3-methoxypropyl)-3-methyl-2-[(Z)-prop-1-enyl]inden-1-yl]methyl]-3-methyl-2-[(Z)-prop-1-enyl]indene;propane with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethane;1-(3-methoxypropyl)-1-[[1-(3-methoxypropyl)-3-methyl-2-[(Z)-prop-1-enyl]inden-1-yl]methyl]-3-methyl-2-[(Z)-prop-1-enyl]indene;propane?
The IUPAC name of ethane;1-(3-methoxypropyl)-1-[[1-(3-methoxypropyl)-3-methyl-2-[(Z)-prop-1-enyl]inden-1-yl]methyl]-3-methyl-2-[(Z)-prop-1-enyl]indene;propane (CID 144946863) is ethane;1-(3-methoxypropyl)-1-[[1-(3-methoxypropyl)-3-methyl-2-[(Z)-prop-1-enyl]inden-1-yl]methyl]-3-methyl-2-[(Z)-prop-1-enyl]indene;propane.
What is the SMILES notation for ethane;1-(3-methoxypropyl)-1-[[1-(3-methoxypropyl)-3-methyl-2-[(Z)-prop-1-enyl]inden-1-yl]methyl]-3-methyl-2-[(Z)-prop-1-enyl]indene;propane?
The canonical SMILES for ethane;1-(3-methoxypropyl)-1-[[1-(3-methoxypropyl)-3-methyl-2-[(Z)-prop-1-enyl]inden-1-yl]methyl]-3-methyl-2-[(Z)-prop-1-enyl]indene;propane is C/C=C\C1=C(C)c2ccccc2C1(CCCOC)CC1(CCCOC)C(/C=C\C)=C(C)c2ccccc21.CC.CCC.
What is the InChIKey of ethane;1-(3-methoxypropyl)-1-[[1-(3-methoxypropyl)-3-methyl-2-[(Z)-prop-1-enyl]inden-1-yl]methyl]-3-methyl-2-[(Z)-prop-1-enyl]indene;propane?
The InChIKey is MCNYRKQNCVKEFC-XEYMZDERSA-N. The full InChI is InChI=1S/C35H44O2.C3H8.C2H6/c1-7-15-30-26(3)28-17-9-11-19-32(28)34(30,21-13-23-36-5)25-35(22-14-24-37-6)31(16-8-2)27(4)29-18-10-12-20-33(29)35;1-3-2;1-2/h7-12,15-20H,13-14,21-25H2,1-6H3;3H2,1-2H3;1-2H3/b15-7-,16-8-;;.
What are the key properties of ethane;1-(3-methoxypropyl)-1-[[1-(3-methoxypropyl)-3-methyl-2-[(Z)-prop-1-enyl]inden-1-yl]methyl]-3-methyl-2-[(Z)-prop-1-enyl]indene;propane?
ethane;1-(3-methoxypropyl)-1-[[1-(3-methoxypropyl)-3-methyl-2-[(Z)-prop-1-enyl]inden-1-yl]methyl]-3-methyl-2-[(Z)-prop-1-enyl]indene;propane has a molecular weight of 570.90 g/mol, XLogP of 11.27, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-methoxypropyl)-1-[[1-(3-methoxypropyl)-3-methyl-2-[(Z)-prop-1-enyl]inden-1-yl]methyl]-3-methyl-2-[(Z)-prop-1-enyl]indene;propane is sourced from PubChem (CID 144946863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).