methyl 2-butanoylhexa-4,5-dienoate

C11H16O3 — CID 86099495

IUPACmethyl 2-butanoylhexa-4,5-dienoate
SMILESC=C=CCC(C(=O)CCC)C(=O)OC
InChIInChI=1S/C11H16O3/c1-4-6-8-9(11(13)14-3)10(12)7-5-2/h6,9H,1,5,7-8H2,2-3H3
InChIKeyCGSBANIXLUBOQU-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.88
Rot. Bonds6

About methyl 2-butanoylhexa-4,5-dienoate

methyl 2-butanoylhexa-4,5-dienoate (PubChem CID 86099495) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2-butanoylhexa-4,5-dienoate.

Molecular Properties

Compound Namemethyl 2-butanoylhexa-4,5-dienoate
PubChem CID86099495
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 2-butanoylhexa-4,5-dienoate
SMILESC=C=CCC(C(=O)CCC)C(=O)OC
InChIInChI=1S/C11H16O3/c1-4-6-8-9(11(13)14-3)10(12)7-5-2/h6,9H,1,5,7-8H2,2-3H3
InChIKeyCGSBANIXLUBOQU-UHFFFAOYSA-N
XLogP1.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-butanoylhexa-4,5-dienoate?
The IUPAC name of methyl 2-butanoylhexa-4,5-dienoate (CID 86099495) is methyl 2-butanoylhexa-4,5-dienoate.
What is the SMILES notation for methyl 2-butanoylhexa-4,5-dienoate?
The canonical SMILES for methyl 2-butanoylhexa-4,5-dienoate is C=C=CCC(C(=O)CCC)C(=O)OC.
What is the InChIKey of methyl 2-butanoylhexa-4,5-dienoate?
The InChIKey is CGSBANIXLUBOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-6-8-9(11(13)14-3)10(12)7-5-2/h6,9H,1,5,7-8H2,2-3H3.
What are the key properties of methyl 2-butanoylhexa-4,5-dienoate?
methyl 2-butanoylhexa-4,5-dienoate has a molecular weight of 196.25 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butanoylhexa-4,5-dienoate is sourced from PubChem (CID 86099495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).