[(1Z,3E)-4-ethoxycarbonylhexa-1,3-dienyl]-hydroxy-methylazanium;ethyl formate

C13H24NO5+ — CID 142808907

IUPAC[(1Z,3E)-4-ethoxycarbonylhexa-1,3-dienyl]-hydroxy-methylazanium;ethyl formate
SMILESCCOC(=O)/C(=C/C=C\[NH+](C)O)CC.CCOC=O
InChIInChI=1S/C10H17NO3.C3H6O2/c1-4-9(10(12)14-5-2)7-6-8-11(3)13;1-2-5-3-4/h6-8,13H,4-5H2,1-3H3;3H,2H2,1H3/p+1/b8-6-,9-7+;
InChIKeySEIKFWMJXYCVCQ-JYWQNNPFSA-O
MW274.34 g/mol
LogP0.48
Rot. Bonds7

About [(1Z,3E)-4-ethoxycarbonylhexa-1,3-dienyl]-hydroxy-methylazanium;ethyl formate

[(1Z,3E)-4-ethoxycarbonylhexa-1,3-dienyl]-hydroxy-methylazanium;ethyl formate (PubChem CID 142808907) has the molecular formula C13H24NO5+ and a molecular weight of 274.34 g/mol. Its IUPAC name is [(1Z,3E)-4-ethoxycarbonylhexa-1,3-dienyl]-hydroxy-methylazanium;ethyl formate.

Molecular Properties

Compound Name[(1Z,3E)-4-ethoxycarbonylhexa-1,3-dienyl]-hydroxy-methylazanium;ethyl formate
PubChem CID142808907
Molecular FormulaC13H24NO5+
Molecular Weight274.34 g/mol
Exact Mass274.16
IUPAC Name[(1Z,3E)-4-ethoxycarbonylhexa-1,3-dienyl]-hydroxy-methylazanium;ethyl formate
SMILESCCOC(=O)/C(=C/C=C\[NH+](C)O)CC.CCOC=O
InChIInChI=1S/C10H17NO3.C3H6O2/c1-4-9(10(12)14-5-2)7-6-8-11(3)13;1-2-5-3-4/h6-8,13H,4-5H2,1-3H3;3H,2H2,1H3/p+1/b8-6-,9-7+;
InChIKeySEIKFWMJXYCVCQ-JYWQNNPFSA-O
XLogP0.48
TPSA77.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,4E)-5-(dimethylamino)-2-ethylpenta-2,4-dienoate
CID 58644957
ethyl (2E)-2-(ethoxymethylidene)butanoate
CID 88955284
ethyl (2E,4E,7Z,10Z,13Z,16Z,19Z)-2-ethyldocosa-2,4,7,10,13,16,19-heptaenoate
CID 25008049
diethyl 2-(ethoxymethylidene)pentanedioate
CID 141443037
ethyl formate;methanol
CID 87496134
ethyl 2-(methoxymethylidene)butanoate
CID 71389545
ethyl (2Z)-2-(methoxymethylidene)butanoate
CID 87267984
ethyl 2-(ethoxymethylidene)-4-oxobutanoate
CID 174567833
lithium;ethyl formate;hydroxide
CID 174914217
ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate
CID 142510711
ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713
(3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid
CID 10703096

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-4-ethoxycarbonylhexa-1,3-dienyl]-hydroxy-methylazanium;ethyl formate?
The IUPAC name of [(1Z,3E)-4-ethoxycarbonylhexa-1,3-dienyl]-hydroxy-methylazanium;ethyl formate (CID 142808907) is [(1Z,3E)-4-ethoxycarbonylhexa-1,3-dienyl]-hydroxy-methylazanium;ethyl formate.
What is the SMILES notation for [(1Z,3E)-4-ethoxycarbonylhexa-1,3-dienyl]-hydroxy-methylazanium;ethyl formate?
The canonical SMILES for [(1Z,3E)-4-ethoxycarbonylhexa-1,3-dienyl]-hydroxy-methylazanium;ethyl formate is CCOC(=O)/C(=C/C=C\[NH+](C)O)CC.CCOC=O.
What is the InChIKey of [(1Z,3E)-4-ethoxycarbonylhexa-1,3-dienyl]-hydroxy-methylazanium;ethyl formate?
The InChIKey is SEIKFWMJXYCVCQ-JYWQNNPFSA-O. The full InChI is InChI=1S/C10H17NO3.C3H6O2/c1-4-9(10(12)14-5-2)7-6-8-11(3)13;1-2-5-3-4/h6-8,13H,4-5H2,1-3H3;3H,2H2,1H3/p+1/b8-6-,9-7+;.
What are the key properties of [(1Z,3E)-4-ethoxycarbonylhexa-1,3-dienyl]-hydroxy-methylazanium;ethyl formate?
[(1Z,3E)-4-ethoxycarbonylhexa-1,3-dienyl]-hydroxy-methylazanium;ethyl formate has a molecular weight of 274.34 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3E)-4-ethoxycarbonylhexa-1,3-dienyl]-hydroxy-methylazanium;ethyl formate is sourced from PubChem (CID 142808907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).