diethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate

C16H22O4 — CID 122220904

IUPACdiethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C=CCC(C/C=C/C=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H22O4/c1-5-9-11-13-16(12-10-6-2,14(17)19-7-3)15(18)20-8-4/h5,9-11H,1-2,7-8,12-13H2,3-4H3/b11-9+
InChIKeyLKFHIJVWQXDOTQ-PKNBQFBNSA-N
MW278.35 g/mol
LogP2.96
Rot. Bonds9

About diethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate

diethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate (PubChem CID 122220904) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is diethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate
PubChem CID122220904
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namediethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C=CCC(C/C=C/C=C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H22O4/c1-5-9-11-13-16(12-10-6-2,14(17)19-7-3)15(18)20-8-4/h5,9-11H,1-2,7-8,12-13H2,3-4H3/b11-9+
InChIKeyLKFHIJVWQXDOTQ-PKNBQFBNSA-N
XLogP2.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 11022242
diethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 10063153
diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate
CID 10362725
1-O-ethyl 3-O-propyl 2,2-bis(prop-2-enyl)propanedioate
CID 59168581
1-O-benzyl 3-O,3-O-diethyl octa-1,6,7-triene-1,3,3-tricarboxylate
CID 71508038
ethyl hexa-3,5-dienoate
CID 54153384
diethyl 2-pent-2-ynyl-2-prop-2-enylpropanedioate
CID 10880020
diethyl 2-prop-2-enyl-2-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]propanedioate
CID 134946340
dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 102314061
diethyl 2-(5,5-dimethylhex-2-ynyl)-2-prop-2-enylpropanedioate
CID 102185388
diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate
CID 15890717
(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid
CID 103974452

Frequently Asked Questions

What is the IUPAC name of diethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate?
The IUPAC name of diethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate (CID 122220904) is diethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate?
The canonical SMILES for diethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate is C=C=CCC(C/C=C/C=C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate?
The InChIKey is LKFHIJVWQXDOTQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-9-11-13-16(12-10-6-2,14(17)19-7-3)15(18)20-8-4/h5,9-11H,1-2,7-8,12-13H2,3-4H3/b11-9+.
What are the key properties of diethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate?
diethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate has a molecular weight of 278.35 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate is sourced from PubChem (CID 122220904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).