ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane

C19H36F3NO3 — CID 172593049

IUPACethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane
SMILESCCCCC.CCOC.[H]/N=C(/C(C(=O)OCC)=C(CC)CC)C(F)(F)F
InChIInChI=1S/C11H16F3NO2.C5H12.C3H8O/c1-4-7(5-2)8(10(16)17-6-3)9(15)11(12,13)14;1-3-5-4-2;1-3-4-2/h15H,4-6H2,1-3H3;3-5H2,1-2H3;3H2,1-2H3/b15-9-;;
InChIKeyFWAJNMIZUHQFCE-OCVBWICTSA-N
MW383.50 g/mol
LogP6.10
Rot. Bonds8

About ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane

ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane (PubChem CID 172593049) has the molecular formula C19H36F3NO3 and a molecular weight of 383.50 g/mol. Its IUPAC name is ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane.

Molecular Properties

Compound Nameethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane
PubChem CID172593049
Molecular FormulaC19H36F3NO3
Molecular Weight383.50 g/mol
Exact Mass383.26
IUPAC Nameethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane
SMILESCCCCC.CCOC.[H]/N=C(/C(C(=O)OCC)=C(CC)CC)C(F)(F)F
InChIInChI=1S/C11H16F3NO2.C5H12.C3H8O/c1-4-7(5-2)8(10(16)17-6-3)9(15)11(12,13)14;1-3-5-4-2;1-3-4-2/h15H,4-6H2,1-3H3;3-5H2,1-2H3;3H2,1-2H3/b15-9-;;
InChIKeyFWAJNMIZUHQFCE-OCVBWICTSA-N
XLogP6.10
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.50
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane?
The IUPAC name of ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane (CID 172593049) is ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane.
What is the SMILES notation for ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane?
The canonical SMILES for ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane is CCCCC.CCOC.[H]/N=C(/C(C(=O)OCC)=C(CC)CC)C(F)(F)F.
What is the InChIKey of ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane?
The InChIKey is FWAJNMIZUHQFCE-OCVBWICTSA-N. The full InChI is InChI=1S/C11H16F3NO2.C5H12.C3H8O/c1-4-7(5-2)8(10(16)17-6-3)9(15)11(12,13)14;1-3-5-4-2;1-3-4-2/h15H,4-6H2,1-3H3;3-5H2,1-2H3;3H2,1-2H3/b15-9-;;.
What are the key properties of ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane?
ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane has a molecular weight of 383.50 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-(2,2,2-trifluoroethanimidoyl)pent-2-enoate;methoxyethane;pentane is sourced from PubChem (CID 172593049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).