2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate

C13H23NO2 — CID 173337637

IUPAC2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate
SMILESC=CCC=C(C)C(=O)OCCN(CC)CC
InChIInChI=1S/C13H23NO2/c1-5-8-9-12(4)13(15)16-11-10-14(6-2)7-3/h5,9H,1,6-8,10-11H2,2-4H3
InChIKeyNRJBBJYXGZKCLM-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.39
Rot. Bonds8

About 2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate

2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate (PubChem CID 173337637) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate
PubChem CID173337637
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate
SMILESC=CCC=C(C)C(=O)OCCN(CC)CC
InChIInChI=1S/C13H23NO2/c1-5-8-9-12(4)13(15)16-11-10-14(6-2)7-3/h5,9H,1,6-8,10-11H2,2-4H3
InChIKeyNRJBBJYXGZKCLM-UHFFFAOYSA-N
XLogP2.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 2-methylhexa-2,5-dienoate
CID 57086729
2-(diethylamino)ethyl 2-methylprop-2-enoate;hydrazine
CID 161237625
ethyl 5-(diethylamino)-2-methylpent-2-enoate
CID 175173759
3-(diethylamino)propyl 2-methylbut-2-enoate
CID 150789406
2-(diethylamino)ethyl 2-methylprop-2-enoate;N-ethylprop-2-enamide;methane
CID 161409865
2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate
CID 173326603
2-(dimethylamino)ethyl 2-methylpent-2-enoate
CID 91329578
2-[ethyl-[(4E)-octa-4,7-dien-4-yl]amino]ethyl 2-methylprop-2-enoate
CID 87095580
2-(diethylamino)ethyl prop-2-enoate;5-(diethylamino)-2-methylpent-2-enoic acid
CID 175959487
(5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate
CID 173366431
[3-[3-[2-(diethylamino)ethoxy]-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659271
N,N-diethyl-2-prop-1-en-2-yloxyethanamine
CID 57188475

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate?
The IUPAC name of 2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate (CID 173337637) is 2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate?
The canonical SMILES for 2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate is C=CCC=C(C)C(=O)OCCN(CC)CC.
What is the InChIKey of 2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate?
The InChIKey is NRJBBJYXGZKCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-5-8-9-12(4)13(15)16-11-10-14(6-2)7-3/h5,9H,1,6-8,10-11H2,2-4H3.
What are the key properties of 2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate?
2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate has a molecular weight of 225.33 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate is sourced from PubChem (CID 173337637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).