diethyl 2-(3-methylbut-3-enyl)-2-[(E)-pent-3-enyl]propanedioate

C17H28O4 — CID 134872972

IUPACdiethyl 2-(3-methylbut-3-enyl)-2-[(E)-pent-3-enyl]propanedioate
SMILESC=C(C)CCC(CC/C=C/C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H28O4/c1-6-9-10-12-17(13-11-14(4)5,15(18)20-7-2)16(19)21-8-3/h6,9H,4,7-8,10-13H2,1-3,5H3/b9-6+
InChIKeyAFVJTDVOZZJSEM-RMKNXTFCSA-N
MW296.41 g/mol
LogP3.81
Rot. Bonds10

About diethyl 2-(3-methylbut-3-enyl)-2-[(E)-pent-3-enyl]propanedioate

diethyl 2-(3-methylbut-3-enyl)-2-[(E)-pent-3-enyl]propanedioate (PubChem CID 134872972) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is diethyl 2-(3-methylbut-3-enyl)-2-[(E)-pent-3-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methylbut-3-enyl)-2-[(E)-pent-3-enyl]propanedioate
PubChem CID134872972
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namediethyl 2-(3-methylbut-3-enyl)-2-[(E)-pent-3-enyl]propanedioate
SMILESC=C(C)CCC(CC/C=C/C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H28O4/c1-6-9-10-12-17(13-11-14(4)5,15(18)20-7-2)16(19)21-8-3/h6,9H,4,7-8,10-13H2,1-3,5H3/b9-6+
InChIKeyAFVJTDVOZZJSEM-RMKNXTFCSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
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Diethyl cyclohept-3-ene-1,1-dicarboxylate
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Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
ethyl (1R,2S)-1-(acetyloxymethyl)-2-(3-oxopropyl)cyclohex-3-ene-1-carboxylate
CID 10660541
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391
diethyl 2-[(E)-hex-4-enyl]propanedioate
CID 10933666
diethyl (3E)-3-hexylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 11023252

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-methylbut-3-enyl)-2-[(E)-pent-3-enyl]propanedioate?
The IUPAC name of diethyl 2-(3-methylbut-3-enyl)-2-[(E)-pent-3-enyl]propanedioate (CID 134872972) is diethyl 2-(3-methylbut-3-enyl)-2-[(E)-pent-3-enyl]propanedioate.
What is the SMILES notation for diethyl 2-(3-methylbut-3-enyl)-2-[(E)-pent-3-enyl]propanedioate?
The canonical SMILES for diethyl 2-(3-methylbut-3-enyl)-2-[(E)-pent-3-enyl]propanedioate is C=C(C)CCC(CC/C=C/C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-methylbut-3-enyl)-2-[(E)-pent-3-enyl]propanedioate?
The InChIKey is AFVJTDVOZZJSEM-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H28O4/c1-6-9-10-12-17(13-11-14(4)5,15(18)20-7-2)16(19)21-8-3/h6,9H,4,7-8,10-13H2,1-3,5H3/b9-6+.
What are the key properties of diethyl 2-(3-methylbut-3-enyl)-2-[(E)-pent-3-enyl]propanedioate?
diethyl 2-(3-methylbut-3-enyl)-2-[(E)-pent-3-enyl]propanedioate has a molecular weight of 296.41 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methylbut-3-enyl)-2-[(E)-pent-3-enyl]propanedioate is sourced from PubChem (CID 134872972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).