dimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate

C15H18O5 — CID 56954272

IUPACdimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate
SMILESCOC(=O)C(CC=C1C=CC=C1)(CCC=O)C(=O)OC
InChIInChI=1S/C15H18O5/c1-19-13(17)15(9-5-11-16,14(18)20-2)10-8-12-6-3-4-7-12/h3-4,6-8,11H,5,9-10H2,1-2H3
InChIKeyQDDVONUTYIKHIO-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.74
Rot. Bonds7

About dimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate

dimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate (PubChem CID 56954272) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is dimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate
PubChem CID56954272
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namedimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate
SMILESCOC(=O)C(CC=C1C=CC=C1)(CCC=O)C(=O)OC
InChIInChI=1S/C15H18O5/c1-19-13(17)15(9-5-11-16,14(18)20-2)10-8-12-6-3-4-7-12/h3-4,6-8,11H,5,9-10H2,1-2H3
InChIKeyQDDVONUTYIKHIO-UHFFFAOYSA-N
XLogP1.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.74
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate?
The IUPAC name of dimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate (CID 56954272) is dimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate is COC(=O)C(CC=C1C=CC=C1)(CCC=O)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate?
The InChIKey is QDDVONUTYIKHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-19-13(17)15(9-5-11-16,14(18)20-2)10-8-12-6-3-4-7-12/h3-4,6-8,11H,5,9-10H2,1-2H3.
What are the key properties of dimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate?
dimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate has a molecular weight of 278.30 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-cyclopenta-2,4-dien-1-ylideneethyl)-2-(3-oxopropyl)propanedioate is sourced from PubChem (CID 56954272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).