4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate

C10H13O4- — CID 18755149

IUPAC4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate
SMILESC/C=C/C=C/COC(=O)CCC(=O)[O-]
InChIInChI=1S/C10H14O4/c1-2-3-4-5-8-14-10(13)7-6-9(11)12/h2-5H,6-8H2,1H3,(H,11,12)/p-1/b3-2+,5-4+
InChIKeyHWEHVJXCEBVBIR-MQQKCMAXSA-M
MW197.21 g/mol
LogP0.19
Rot. Bonds6

About 4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate

4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate (PubChem CID 18755149) has the molecular formula C10H13O4- and a molecular weight of 197.21 g/mol. Its IUPAC name is 4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate
PubChem CID18755149
Molecular FormulaC10H13O4-
Molecular Weight197.21 g/mol
Exact Mass197.08
IUPAC Name4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate
SMILESC/C=C/C=C/COC(=O)CCC(=O)[O-]
InChIInChI=1S/C10H14O4/c1-2-3-4-5-8-14-10(13)7-6-9(11)12/h2-5H,6-8H2,1H3,(H,11,12)/p-1/b3-2+,5-4+
InChIKeyHWEHVJXCEBVBIR-MQQKCMAXSA-M
XLogP0.19
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-[(2E,4E)-hexa-2,4-dienyl] 4-O-[(E)-4-methoxy-4-oxobut-2-enyl] butanedioate
CID 15247866
hexa-2,4-dienyl dodecanoate
CID 90722785
[(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate
CID 87203064
hexa-2,4-dienyl hexa-2,4-dienoate
CID 90852778
hexa-2,4-dienyl (E)-but-2-enoate
CID 139967113
[(2E,4Z)-hexa-2,4-dienyl] (2R)-2-chloropropanoate
CID 92527031
[(E)-but-2-enyl] pent-4-ynoate
CID 14112484
sodium (3E,5E)-hepta-3,5-dienoate
CID 102011094
[(2E,4E)-hexa-2,4-dienyl] but-2-ynoate
CID 12715034
[(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate
CID 44514622
hexa-2,4-dienyl 3,4,5-trihydroxybenzoate
CID 91200683
bis[(Z)-hex-2-enyl] butanedioate
CID 91701123

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate?
The IUPAC name of 4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate (CID 18755149) is 4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate.
What is the SMILES notation for 4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate?
The canonical SMILES for 4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate is C/C=C/C=C/COC(=O)CCC(=O)[O-].
What is the InChIKey of 4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate?
The InChIKey is HWEHVJXCEBVBIR-MQQKCMAXSA-M. The full InChI is InChI=1S/C10H14O4/c1-2-3-4-5-8-14-10(13)7-6-9(11)12/h2-5H,6-8H2,1H3,(H,11,12)/p-1/b3-2+,5-4+.
What are the key properties of 4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate?
4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate has a molecular weight of 197.21 g/mol, XLogP of 0.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-hexa-2,4-dienoxy]-4-oxobutanoate is sourced from PubChem (CID 18755149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).