ethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne

C20H34N2O4 — CID 143358566

IUPACethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne
SMILESC#CC.C/C=C\C/C(=C\C)CN(CC)C(=O)O.COC(=O)C1CCCN1
InChIInChI=1S/C11H19NO2.C6H11NO2.C3H4/c1-4-7-8-10(5-2)9-12(6-3)11(13)14;1-9-6(8)5-3-2-4-7-5;1-3-2/h4-5,7H,6,8-9H2,1-3H3,(H,13,14);5,7H,2-4H2,1H3;1H,2H3/b7-4-,10-5+;;
InChIKeyCGBLEOWTAYIXLU-HFMYKRLFSA-N
MW366.50 g/mol
LogP3.45
Rot. Bonds6

About ethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne

ethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne (PubChem CID 143358566) has the molecular formula C20H34N2O4 and a molecular weight of 366.50 g/mol. Its IUPAC name is ethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne.

Molecular Properties

Compound Nameethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne
PubChem CID143358566
Molecular FormulaC20H34N2O4
Molecular Weight366.50 g/mol
Exact Mass366.25
IUPAC Nameethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne
SMILESC#CC.C/C=C\C/C(=C\C)CN(CC)C(=O)O.COC(=O)C1CCCN1
InChIInChI=1S/C11H19NO2.C6H11NO2.C3H4/c1-4-7-8-10(5-2)9-12(6-3)11(13)14;1-9-6(8)5-3-2-4-7-5;1-3-2/h4-5,7H,6,8-9H2,1-3H3,(H,13,14);5,7H,2-4H2,1H3;1H,2H3/b7-4-,10-5+;;
InChIKeyCGBLEOWTAYIXLU-HFMYKRLFSA-N
XLogP3.45
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne?
The IUPAC name of ethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne (CID 143358566) is ethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne.
What is the SMILES notation for ethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne?
The canonical SMILES for ethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne is C#CC.C/C=C\C/C(=C\C)CN(CC)C(=O)O.COC(=O)C1CCCN1.
What is the InChIKey of ethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne?
The InChIKey is CGBLEOWTAYIXLU-HFMYKRLFSA-N. The full InChI is InChI=1S/C11H19NO2.C6H11NO2.C3H4/c1-4-7-8-10(5-2)9-12(6-3)11(13)14;1-9-6(8)5-3-2-4-7-5;1-3-2/h4-5,7H,6,8-9H2,1-3H3,(H,13,14);5,7H,2-4H2,1H3;1H,2H3/b7-4-,10-5+;;.
What are the key properties of ethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne?
ethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne has a molecular weight of 366.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne is sourced from PubChem (CID 143358566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).