dimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate

C13H18O5 — CID 101154161

IUPACdimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(CCC=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O5/c1-4-5-6-8-13(9-7-10-14,11(15)17-2)12(16)18-3/h4-6,10H,1,7-9H2,2-3H3/b6-5+
InChIKeyPVOIGLOHWGRYNT-AATRIKPKSA-N
MW254.28 g/mol
LogP1.43
Rot. Bonds8

About dimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate

dimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate (PubChem CID 101154161) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is dimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
PubChem CID101154161
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namedimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(CCC=O)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H18O5/c1-4-5-6-8-13(9-7-10-14,11(15)17-2)12(16)18-3/h4-6,10H,1,7-9H2,2-3H3/b6-5+
InChIKeyPVOIGLOHWGRYNT-AATRIKPKSA-N
XLogP1.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate?
The IUPAC name of dimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate (CID 101154161) is dimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate is C=C/C=C/CC(CCC=O)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate?
The InChIKey is PVOIGLOHWGRYNT-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-5-6-8-13(9-7-10-14,11(15)17-2)12(16)18-3/h4-6,10H,1,7-9H2,2-3H3/b6-5+.
What are the key properties of dimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate?
dimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate has a molecular weight of 254.28 g/mol, XLogP of 1.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-oxopropyl)-2-[(2E)-penta-2,4-dienyl]propanedioate is sourced from PubChem (CID 101154161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).