2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate

C10H17NO2 — CID 6537957

IUPAC2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C10H17NO2/c1-4-5-6-7-10(12)13-9-8-11(2)3/h4-7H,8-9H2,1-3H3/b5-4+,7-6+
InChIKeyBBGPLJAAAZDEGF-YTXTXJHMSA-N
MW183.25 g/mol
LogP1.22
Rot. Bonds5

About 2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate

2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate (PubChem CID 6537957) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate
PubChem CID6537957
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCCN(C)C
InChIInChI=1S/C10H17NO2/c1-4-5-6-7-10(12)13-9-8-11(2)3/h4-7H,8-9H2,1-3H3/b5-4+,7-6+
InChIKeyBBGPLJAAAZDEGF-YTXTXJHMSA-N
XLogP1.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Diethylamino)ethyl acrylate
CID 17050
Ethanaminium, N,N,N-trimethyl-2-[(1-oxo-2-propen-1-yl)oxy]-, chloride (1:1)
CID 162071
2-(Dimethylamino)ethyl hexa-2,4-dienoate
CID 86091
N,N,N-Trimethyl-2-((3-methyl-1-oxo-2-buten-1-yl)oxy)ethanaminium
CID 429095
Acryloylcholine
CID 83146
Choline, iodide, maleate (2:1)
CID 6444882
2-(Acryloyloxy)-N,N,N-trimethylethan-1-aminium iodide
CID 21872966
Trimethyl(2-prop-2-enoyloxyethyl)azanium chloride
CID 23209076
2-Hexenoylcholine
CID 22155829
3-Methylbut-2-enoic acid, 2-dimethylaminoethyl ester
CID 317468
Senecioylcholine iodide
CID 129729937
2-(Diethylamino) ethylcrotonate
CID 5476376

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of 2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate (CID 6537957) is 2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for 2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for 2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is BBGPLJAAAZDEGF-YTXTXJHMSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-5-6-7-10(12)13-9-8-11(2)3/h4-7H,8-9H2,1-3H3/b5-4+,7-6+.
What are the key properties of 2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate?
2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 183.25 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 6537957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).