tert-butyl (2E,4E)-octa-2,4,6-trienoate

C12H18O2 — CID 131887303

IUPACtert-butyl (2E,4E)-octa-2,4,6-trienoate
SMILESCC=C/C=C/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C12H18O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h5-10H,1-4H3/b6-5?,8-7+,10-9+
InChIKeyLUWMMKCPTDGNON-YPWIGCSLSA-N
MW194.27 g/mol
LogP3.02
Rot. Bonds3

About tert-butyl (2E,4E)-octa-2,4,6-trienoate

tert-butyl (2E,4E)-octa-2,4,6-trienoate (PubChem CID 131887303) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is tert-butyl (2E,4E)-octa-2,4,6-trienoate.

Molecular Properties

Compound Nametert-butyl (2E,4E)-octa-2,4,6-trienoate
PubChem CID131887303
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nametert-butyl (2E,4E)-octa-2,4,6-trienoate
SMILESCC=C/C=C/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C12H18O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h5-10H,1-4H3/b6-5?,8-7+,10-9+
InChIKeyLUWMMKCPTDGNON-YPWIGCSLSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
[tert-butyl(dimethyl)silyl] (2E,4E)-hexa-2,4-dienoate
CID 5374163
tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate
CID 167691364
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
CID 7055993
potassium;sodium;[(2E,4E)-hexa-2,4-dienoyl] (2E,4E)-hexa-2,4-dieneperoxoate;hydride
CID 173044969
tert-butyl 3-[(2-methylpropan-2-yl)oxy]prop-2-enoate
CID 74018986
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
potassium;(2E,4E)-hexa-2,4-dieneperoxoic acid;hydride
CID 174428854
tert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate
CID 81004460

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4E)-octa-2,4,6-trienoate?
The IUPAC name of tert-butyl (2E,4E)-octa-2,4,6-trienoate (CID 131887303) is tert-butyl (2E,4E)-octa-2,4,6-trienoate.
What is the SMILES notation for tert-butyl (2E,4E)-octa-2,4,6-trienoate?
The canonical SMILES for tert-butyl (2E,4E)-octa-2,4,6-trienoate is CC=C/C=C/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,4E)-octa-2,4,6-trienoate?
The InChIKey is LUWMMKCPTDGNON-YPWIGCSLSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h5-10H,1-4H3/b6-5?,8-7+,10-9+.
What are the key properties of tert-butyl (2E,4E)-octa-2,4,6-trienoate?
tert-butyl (2E,4E)-octa-2,4,6-trienoate has a molecular weight of 194.27 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4E)-octa-2,4,6-trienoate is sourced from PubChem (CID 131887303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).