diethyl 2-penta-3,4-dien-2-ylpropanedioate

C12H18O4 — CID 12814265

IUPACdiethyl 2-penta-3,4-dien-2-ylpropanedioate
SMILESC=C=CC(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-5-8-9(4)10(11(13)15-6-2)12(14)16-7-3/h8-10H,1,6-7H2,2-4H3
InChIKeyIAFDKHSUFHGDFD-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.71
Rot. Bonds6

About diethyl 2-penta-3,4-dien-2-ylpropanedioate

diethyl 2-penta-3,4-dien-2-ylpropanedioate (PubChem CID 12814265) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is diethyl 2-penta-3,4-dien-2-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-penta-3,4-dien-2-ylpropanedioate
PubChem CID12814265
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namediethyl 2-penta-3,4-dien-2-ylpropanedioate
SMILESC=C=CC(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-5-8-9(4)10(11(13)15-6-2)12(14)16-7-3/h8-10H,1,6-7H2,2-4H3
InChIKeyIAFDKHSUFHGDFD-UHFFFAOYSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-penta-3,4-dien-2-ylpropanedioate?
The IUPAC name of diethyl 2-penta-3,4-dien-2-ylpropanedioate (CID 12814265) is diethyl 2-penta-3,4-dien-2-ylpropanedioate.
What is the SMILES notation for diethyl 2-penta-3,4-dien-2-ylpropanedioate?
The canonical SMILES for diethyl 2-penta-3,4-dien-2-ylpropanedioate is C=C=CC(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-penta-3,4-dien-2-ylpropanedioate?
The InChIKey is IAFDKHSUFHGDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-8-9(4)10(11(13)15-6-2)12(14)16-7-3/h8-10H,1,6-7H2,2-4H3.
What are the key properties of diethyl 2-penta-3,4-dien-2-ylpropanedioate?
diethyl 2-penta-3,4-dien-2-ylpropanedioate has a molecular weight of 226.27 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-penta-3,4-dien-2-ylpropanedioate is sourced from PubChem (CID 12814265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).