tert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate

C16H26FNO4 — CID 144693368

IUPACtert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate
SMILESC=C/C=C(\C(=C)F)C(NC)C(=O)OCC.CC(C)(C)OC=O
InChIInChI=1S/C11H16FNO2.C5H10O2/c1-5-7-9(8(3)12)10(13-4)11(14)15-6-2;1-5(2,3)7-4-6/h5,7,10,13H,1,3,6H2,2,4H3;4H,1-3H3/b9-7+;
InChIKeyZGQMERXTYCKKBK-BXTVWIJMSA-N
MW315.39 g/mol
LogP2.69
Rot. Bonds7

About tert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate

tert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate (PubChem CID 144693368) has the molecular formula C16H26FNO4 and a molecular weight of 315.39 g/mol. Its IUPAC name is tert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate.

Molecular Properties

Compound Nametert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate
PubChem CID144693368
Molecular FormulaC16H26FNO4
Molecular Weight315.39 g/mol
Exact Mass315.18
IUPAC Nametert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate
SMILESC=C/C=C(\C(=C)F)C(NC)C(=O)OCC.CC(C)(C)OC=O
InChIInChI=1S/C11H16FNO2.C5H10O2/c1-5-7-9(8(3)12)10(13-4)11(14)15-6-2;1-5(2,3)7-4-6/h5,7,10,13H,1,3,6H2,2,4H3;4H,1-3H3/b9-7+;
InChIKeyZGQMERXTYCKKBK-BXTVWIJMSA-N
XLogP2.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 43423034
ethyl (3Z,4E)-4-formyl-3-prop-2-enylidenehepta-4,6-dienoate
CID 142258194
tert-butyl formate;methyl 3-(methylamino)propanoate
CID 178136368
ethyl (2S)-2-(methylamino)-5-oxopentanoate
CID 90464731
diethyl 2-[(2-methoxy-2-methylpropanoyl)amino]propanedioate
CID 103021733
tert-butyl formate;1,2-dimethoxyethane
CID 174865662
ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate
CID 62951544
(3Z)-4-ethoxy-5-methylhexa-1,3-diene
CID 166091166
ethyl 2-(methylamino)-4-oxobutanoate
CID 145228105
ethane;ethyl (3Z)-3-[(E)-1-oxobut-2-en-2-yl]hexa-3,5-dienoate
CID 142904017
N-ethoxy-2-oxoacetamide
CID 19818586
ethyl 2-oxoacetate;N-methylmethanamine
CID 162730007

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate?
The IUPAC name of tert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate (CID 144693368) is tert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate.
What is the SMILES notation for tert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate?
The canonical SMILES for tert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate is C=C/C=C(\C(=C)F)C(NC)C(=O)OCC.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate?
The InChIKey is ZGQMERXTYCKKBK-BXTVWIJMSA-N. The full InChI is InChI=1S/C11H16FNO2.C5H10O2/c1-5-7-9(8(3)12)10(13-4)11(14)15-6-2;1-5(2,3)7-4-6/h5,7,10,13H,1,3,6H2,2,4H3;4H,1-3H3/b9-7+;.
What are the key properties of tert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate?
tert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate has a molecular weight of 315.39 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;ethyl (3Z)-3-(1-fluoroethenyl)-2-(methylamino)hexa-3,5-dienoate is sourced from PubChem (CID 144693368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).