ethane;(2E)-N-(1-hydroxyethenyl)-N,3-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide;methyl pyrrolidine-2-carboxylate;propane

C23H42N2O4 — CID 143887378

IUPACethane;(2E)-N-(1-hydroxyethenyl)-N,3-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide;methyl pyrrolidine-2-carboxylate;propane
SMILESC=C/C(C)=C(\C=C/C)C(=O)N(C)C(=C)O.CC.CCC.COC(=O)C1CCCN1
InChIInChI=1S/C12H17NO2.C6H11NO2.C3H8.C2H6/c1-6-8-11(9(3)7-2)12(15)13(5)10(4)14;1-9-6(8)5-3-2-4-7-5;1-3-2;1-2/h6-8,14H,2,4H2,1,3,5H3;5,7H,2-4H2,1H3;3H2,1-2H3;1-2H3/b8-6-,11-9+;;;
InChIKeyBUGMCKXYOOWYON-PIVLJNMHSA-N
MW410.60 g/mol
LogP4.91
Rot. Bonds5

About ethane;(2E)-N-(1-hydroxyethenyl)-N,3-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide;methyl pyrrolidine-2-carboxylate;propane

ethane;(2E)-N-(1-hydroxyethenyl)-N,3-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide;methyl pyrrolidine-2-carboxylate;propane (PubChem CID 143887378) has the molecular formula C23H42N2O4 and a molecular weight of 410.60 g/mol. Its IUPAC name is ethane;(2E)-N-(1-hydroxyethenyl)-N,3-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide;methyl pyrrolidine-2-carboxylate;propane.

Molecular Properties

Compound Nameethane;(2E)-N-(1-hydroxyethenyl)-N,3-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide;methyl pyrrolidine-2-carboxylate;propane
PubChem CID143887378
Molecular FormulaC23H42N2O4
Molecular Weight410.60 g/mol
Exact Mass410.31
IUPAC Nameethane;(2E)-N-(1-hydroxyethenyl)-N,3-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide;methyl pyrrolidine-2-carboxylate;propane
SMILESC=C/C(C)=C(\C=C/C)C(=O)N(C)C(=C)O.CC.CCC.COC(=O)C1CCCN1
InChIInChI=1S/C12H17NO2.C6H11NO2.C3H8.C2H6/c1-6-8-11(9(3)7-2)12(15)13(5)10(4)14;1-9-6(8)5-3-2-4-7-5;1-3-2;1-2/h6-8,14H,2,4H2,1,3,5H3;5,7H,2-4H2,1H3;3H2,1-2H3;1-2H3/b8-6-,11-9+;;;
InChIKeyBUGMCKXYOOWYON-PIVLJNMHSA-N
XLogP4.91
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-1-[(2S)-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 15679349
ethyl (2S)-1-[(2S)-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 15679354
ethyl-[(Z,2E)-2-ethylidenehex-4-enyl]carbamic acid;methyl pyrrolidine-2-carboxylate;prop-1-yne
CID 143358566
4-[(1Z)-buta-1,3-dienyl]-1-but-3-enylpyridin-2-one;tert-butyl formate;ethane;methyl (2S)-pyrrolidine-2-carboxylate
CID 143887406
3-[(1Z)-4-ethylhexa-1,3-dienyl]-2,5-dihydro-1H-pyrrole;methyl pyrrolidine-2-carboxylate
CID 145515948
methyl (2S)-1-[(2S)-2-[[(Z,2E)-2-ethylidenehept-3-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 155418286
methyl 1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 43388593
methyl 1-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 43623785
methyl 1-(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)pyrrolidine-2-carboxylate
CID 43623801
ethyl 1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 55006204
ethyl 1-(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)pyrrolidine-2-carboxylate
CID 61601164
ethyl (2R)-1-[(2R)-2-(cyclopenta-1,3-diene-1-carbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 101719975

Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-N-(1-hydroxyethenyl)-N,3-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide;methyl pyrrolidine-2-carboxylate;propane?
The IUPAC name of ethane;(2E)-N-(1-hydroxyethenyl)-N,3-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide;methyl pyrrolidine-2-carboxylate;propane (CID 143887378) is ethane;(2E)-N-(1-hydroxyethenyl)-N,3-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide;methyl pyrrolidine-2-carboxylate;propane.
What is the SMILES notation for ethane;(2E)-N-(1-hydroxyethenyl)-N,3-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide;methyl pyrrolidine-2-carboxylate;propane?
The canonical SMILES for ethane;(2E)-N-(1-hydroxyethenyl)-N,3-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide;methyl pyrrolidine-2-carboxylate;propane is C=C/C(C)=C(\C=C/C)C(=O)N(C)C(=C)O.CC.CCC.COC(=O)C1CCCN1.
What is the InChIKey of ethane;(2E)-N-(1-hydroxyethenyl)-N,3-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide;methyl pyrrolidine-2-carboxylate;propane?
The InChIKey is BUGMCKXYOOWYON-PIVLJNMHSA-N. The full InChI is InChI=1S/C12H17NO2.C6H11NO2.C3H8.C2H6/c1-6-8-11(9(3)7-2)12(15)13(5)10(4)14;1-9-6(8)5-3-2-4-7-5;1-3-2;1-2/h6-8,14H,2,4H2,1,3,5H3;5,7H,2-4H2,1H3;3H2,1-2H3;1-2H3/b8-6-,11-9+;;;.
What are the key properties of ethane;(2E)-N-(1-hydroxyethenyl)-N,3-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide;methyl pyrrolidine-2-carboxylate;propane?
ethane;(2E)-N-(1-hydroxyethenyl)-N,3-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide;methyl pyrrolidine-2-carboxylate;propane has a molecular weight of 410.60 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-N-(1-hydroxyethenyl)-N,3-dimethyl-2-[(Z)-prop-1-enyl]penta-2,4-dienamide;methyl pyrrolidine-2-carboxylate;propane is sourced from PubChem (CID 143887378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).