[[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate

C13H21NO2 — CID 90051620

IUPAC[[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate
SMILESC=C/C(=C\C=C/NCOC(=O)C(C)C)CC
InChIInChI=1S/C13H21NO2/c1-5-12(6-2)8-7-9-14-10-16-13(15)11(3)4/h5,7-9,11,14H,1,6,10H2,2-4H3/b9-7-,12-8+
InChIKeyZUQTWWWMQMUFEB-ZUQSVMQASA-N
MW223.32 g/mol
LogP2.77
Rot. Bonds7

About [[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate

[[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate (PubChem CID 90051620) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is [[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate
PubChem CID90051620
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name[[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate
SMILESC=C/C(=C\C=C/NCOC(=O)C(C)C)CC
InChIInChI=1S/C13H21NO2/c1-5-12(6-2)8-7-9-14-10-16-13(15)11(3)4/h5,7-9,11,14H,1,6,10H2,2-4H3/b9-7-,12-8+
InChIKeyZUQTWWWMQMUFEB-ZUQSVMQASA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate with MolForge

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Related Compounds

(1E,3Z)-4-ethyl-1-methoxyhexa-1,3,5-triene
CID 143348268
ethane;propane;prop-2-enyl 2-methylpropanoate
CID 158123161
(3Z)-3-ethylhexa-1,3,5-triene
CID 22044475
2-hydroxybut-3-enyl 2-methylpropanoate
CID 22173642
N-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]propanamide
CID 146639754
(3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate
CID 143444042
(6Z,8Z)-4-amino-6-ethenyl-2-methyldeca-6,8-dien-3-one
CID 153342117
4-methylhexyl prop-2-enoate
CID 58980362
3-(prop-2-enoylamino)propyl 2-methylpropanoate
CID 147188833
[(2E)-2-ethenylpenta-2,4-dienyl] 3-methylbutanoate
CID 164591650
ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane
CID 142061349
ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane
CID 143457916

Frequently Asked Questions

What is the IUPAC name of [[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate?
The IUPAC name of [[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate (CID 90051620) is [[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate.
What is the SMILES notation for [[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate?
The canonical SMILES for [[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate is C=C/C(=C\C=C/NCOC(=O)C(C)C)CC.
What is the InChIKey of [[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate?
The InChIKey is ZUQTWWWMQMUFEB-ZUQSVMQASA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-12(6-2)8-7-9-14-10-16-13(15)11(3)4/h5,7-9,11,14H,1,6,10H2,2-4H3/b9-7-,12-8+.
What are the key properties of [[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate?
[[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate has a molecular weight of 223.32 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate is sourced from PubChem (CID 90051620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).