[(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium

C19H34NO3+ — CID 11069494

IUPAC[(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium
SMILESC=C(C)C(CC/C(C)=C/COC)[N+](C)(C)C/C=C/C(=O)OCC
InChIInChI=1S/C19H34NO3/c1-8-23-19(21)10-9-14-20(5,6)18(16(2)3)12-11-17(4)13-15-22-7/h9-10,13,18H,2,8,11-12,14-15H2,1,3-7H3/q+1/b10-9+,17-13+
InChIKeyARILIMKGRWQOPK-QDNZWQKDSA-N
MW324.49 g/mol
LogP3.50
Rot. Bonds11

About [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium

[(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium (PubChem CID 11069494) has the molecular formula C19H34NO3+ and a molecular weight of 324.49 g/mol. Its IUPAC name is [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium.

Molecular Properties

Compound Name[(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium
PubChem CID11069494
Molecular FormulaC19H34NO3+
Molecular Weight324.49 g/mol
Exact Mass324.25
IUPAC Name[(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium
SMILESC=C(C)C(CC/C(C)=C/COC)[N+](C)(C)C/C=C/C(=O)OCC
InChIInChI=1S/C19H34NO3/c1-8-23-19(21)10-9-14-20(5,6)18(16(2)3)12-11-17(4)13-15-22-7/h9-10,13,18H,2,8,11-12,14-15H2,1,3-7H3/q+1/b10-9+,17-13+
InChIKeyARILIMKGRWQOPK-QDNZWQKDSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.50
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoate
CID 10910204
ethyl (2E,6E,10E)-12-[di(propan-2-yl)amino]-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate
CID 15069757
(E)-3-(dimethylamino)-2,2-dimethylpropyl dec-2-enoate
CID 57331714
diethyl-[(Z)-4-methyl-8-prop-2-enoyloxynon-4-enyl]-octylazanium
CID 58490294
ethyl (E)-4-(1-methylpiperidin-2-yl)but-2-enoate
CID 59311825
Ethyl 4-(1-methylpiperidin-2-yl)but-2-enoate
CID 72253384
N-(11-ethoxycarbonyl-2,6,10-trimethyl-2,6,10-undecatrienoyl)-diisopropylamine
CID 72744296
[3-(Dimethylamino)-2,2-dimethylpropyl] dec-2-enoate
CID 76513257
Ethyl 3-(1-methylpyrrolidin-2-yl)prop-2-enoate
CID 85312206
(E)-6-(dimethylamino)hexyl dec-2-enoate
CID 86694798
Ethyl 2-(1,2-dimethylpiperidin-4-ylidene)acetate
CID 123139021
6-(Dimethylamino)hexyl dec-2-enoate
CID 123602325

Frequently Asked Questions

What is the IUPAC name of [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium?
The IUPAC name of [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium (CID 11069494) is [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium.
What is the SMILES notation for [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium?
The canonical SMILES for [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium is C=C(C)C(CC/C(C)=C/COC)[N+](C)(C)C/C=C/C(=O)OCC.
What is the InChIKey of [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium?
The InChIKey is ARILIMKGRWQOPK-QDNZWQKDSA-N. The full InChI is InChI=1S/C19H34NO3/c1-8-23-19(21)10-9-14-20(5,6)18(16(2)3)12-11-17(4)13-15-22-7/h9-10,13,18H,2,8,11-12,14-15H2,1,3-7H3/q+1/b10-9+,17-13+.
What are the key properties of [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium?
[(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium has a molecular weight of 324.49 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-ethoxy-4-oxobut-2-enyl]-[(6E)-8-methoxy-2,6-dimethylocta-1,6-dien-3-yl]-dimethylazanium is sourced from PubChem (CID 11069494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).