tert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid

C13H20O4 — CID 143820914

IUPACtert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid
SMILESC=C/C=C(\C=C)C(=O)O.CC(=O)OC(C)(C)C
InChIInChI=1S/C7H8O2.C6H12O2/c1-3-5-6(4-2)7(8)9;1-5(7)8-6(2,3)4/h3-5H,1-2H2,(H,8,9);1-4H3/b6-5+;
InChIKeyWXFPSOISJOTYRF-IPZCTEOASA-N
MW240.30 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid

tert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid (PubChem CID 143820914) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid.

Molecular Properties

Compound Nametert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid
PubChem CID143820914
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nametert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid
SMILESC=C/C=C(\C=C)C(=O)O.CC(=O)OC(C)(C)C
InChIInChI=1S/C7H8O2.C6H12O2/c1-3-5-6(4-2)7(8)9;1-5(7)8-6(2,3)4/h3-5H,1-2H2,(H,8,9);1-4H3/b6-5+;
InChIKeyWXFPSOISJOTYRF-IPZCTEOASA-N
XLogP2.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 acetate
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tert-butyl acetate;iron
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(2E,4Z)-2-ethenylhepta-2,4,6-trienoic acid
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tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate
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tert-butyl prop-2-enoate
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tert-butyl prop-2-enoate;2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 86609323
tert-butyl prop-2-enoate;methanol
CID 174833528
tert-butyl prop-2-enoate;carbamic acid
CID 162149452
ethane;ethene;[(5E)-5-ethenyl-2,4,4-trimethylocta-5,7-dien-2-yl] acetate
CID 143775190
tert-butyl hydrogen carbonate;2-methylpropan-2-amine
CID 173023605

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid?
The IUPAC name of tert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid (CID 143820914) is tert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid.
What is the SMILES notation for tert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid?
The canonical SMILES for tert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid is C=C/C=C(\C=C)C(=O)O.CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid?
The InChIKey is WXFPSOISJOTYRF-IPZCTEOASA-N. The full InChI is InChI=1S/C7H8O2.C6H12O2/c1-3-5-6(4-2)7(8)9;1-5(7)8-6(2,3)4/h3-5H,1-2H2,(H,8,9);1-4H3/b6-5+;.
What are the key properties of tert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid?
tert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid has a molecular weight of 240.30 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid is sourced from PubChem (CID 143820914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).