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

C16H24O5 — CID 10063153

IUPACdiethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(CCCC=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O5/c1-4-7-8-11-16(12-9-10-13-17,14(18)20-5-2)15(19)21-6-3/h4,7-8,13H,1,5-6,9-12H2,2-3H3/b8-7+
InChIKeyBQUDMMPRAZIFNE-BQYQJAHWSA-N
MW296.36 g/mol
LogP2.60
Rot. Bonds11

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

diethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate (PubChem CID 10063153) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is diethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
PubChem CID10063153
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namediethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(CCCC=O)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24O5/c1-4-7-8-11-16(12-9-10-13-17,14(18)20-5-2)15(19)21-6-3/h4,7-8,13H,1,5-6,9-12H2,2-3H3/b8-7+
InChIKeyBQUDMMPRAZIFNE-BQYQJAHWSA-N
XLogP2.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-buta-2,3-dienyl-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 122220904
diethyl 2-but-2-ynyl-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 11022242
diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate
CID 5356862
diethyl 2-[(2E)-penta-2,4-dienyl]-2-[(E)-4-phenylmethoxybut-2-enyl]propanedioate
CID 10362725
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
diethyl 2,2-bis(hex-3-enyl)propanedioate
CID 139700137
dimethyl 2-[(3E)-3-methylhexa-3,5-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 102314061
diethyl 2-but-3-ynyl-2-[(Z)-hex-2-enyl]propanedioate
CID 101265253
ethyl (6Z)-nona-6,8-dienoate
CID 11001790
ethyl (2E,8E)-undeca-2,8,10-trienoate
CID 15013142
ethyl 2-cyano-5-oxo-2-(3-oxopropyl)pentanoate
CID 15888401
dimethyl 2-[(E)-pent-2-enyl]-2-pent-4-enylpropanedioate
CID 132916406

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate?
The IUPAC name of diethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate (CID 10063153) is diethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate?
The canonical SMILES for diethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate is C=C/C=C/CC(CCCC=O)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate?
The InChIKey is BQUDMMPRAZIFNE-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H24O5/c1-4-7-8-11-16(12-9-10-13-17,14(18)20-5-2)15(19)21-6-3/h4,7-8,13H,1,5-6,9-12H2,2-3H3/b8-7+.
What are the key properties of diethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate?
diethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate has a molecular weight of 296.36 g/mol, XLogP of 2.60, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-oxobutyl)-2-[(2E)-penta-2,4-dienyl]propanedioate is sourced from PubChem (CID 10063153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).