ethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate

C12H21NO2 — CID 12892823

IUPACethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate
SMILESC=C(/C(C)=C/CCC(=O)OCC)N(C)C
InChIInChI=1S/C12H21NO2/c1-6-15-12(14)9-7-8-10(2)11(3)13(4)5/h8H,3,6-7,9H2,1-2,4-5H3/b10-8+
InChIKeyMXOFATSEXONSJK-CSKARUKUSA-N
MW211.30 g/mol
LogP2.35
Rot. Bonds6

About ethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate

ethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate (PubChem CID 12892823) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate.

Molecular Properties

Compound Nameethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate
PubChem CID12892823
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate
SMILESC=C(/C(C)=C/CCC(=O)OCC)N(C)C
InChIInChI=1S/C12H21NO2/c1-6-15-12(14)9-7-8-10(2)11(3)13(4)5/h8H,3,6-7,9H2,1-2,4-5H3/b10-8+
InChIKeyMXOFATSEXONSJK-CSKARUKUSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-5-methylhept-4-enoate
CID 11116490
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl 4-oxobutanoate;2-methylprop-2-enoic acid
CID 175264095
ethyl pent-4-enoate;dihydrochloride
CID 175912482
ethyl 5-(3-bromothiophen-2-yl)hex-4-enoate
CID 91066885
ethyl 11-methyl-7-oxododec-10-enoate
CID 71388435
ethyl 5-(4-methylphenyl)hex-4-enoate
CID 67331298
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
ethyl (5Z)-7-methylocta-5,7-dienoate
CID 10860227
diethyl 4-ethylideneheptanedioate
CID 52912519
ethyl tetradeca-4,8,12-trienoate
CID 141176666
ethyl 4-formylpent-4-enoate
CID 13223493

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate?
The IUPAC name of ethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate (CID 12892823) is ethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate.
What is the SMILES notation for ethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate?
The canonical SMILES for ethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate is C=C(/C(C)=C/CCC(=O)OCC)N(C)C.
What is the InChIKey of ethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate?
The InChIKey is MXOFATSEXONSJK-CSKARUKUSA-N. The full InChI is InChI=1S/C12H21NO2/c1-6-15-12(14)9-7-8-10(2)11(3)13(4)5/h8H,3,6-7,9H2,1-2,4-5H3/b10-8+.
What are the key properties of ethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate?
ethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate has a molecular weight of 211.30 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-6-(dimethylamino)-5-methylhepta-4,6-dienoate is sourced from PubChem (CID 12892823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).