diethyl 2-pentylidenepropanedioate

C12H20O4 — CID 642312

IUPACdiethyl 2-pentylidenepropanedioate
SMILESCCCCC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-4-7-8-9-10(11(13)15-5-2)12(14)16-6-3/h9H,4-8H2,1-3H3
InChIKeyQOPXSRWIYQVDHT-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds7

About diethyl 2-pentylidenepropanedioate

diethyl 2-pentylidenepropanedioate (PubChem CID 642312) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is diethyl 2-pentylidenepropanedioate.

Molecular Properties

Compound Namediethyl 2-pentylidenepropanedioate
PubChem CID642312
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namediethyl 2-pentylidenepropanedioate
SMILESCCCCC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-4-7-8-9-10(11(13)15-5-2)12(14)16-6-3/h9H,4-8H2,1-3H3
InChIKeyQOPXSRWIYQVDHT-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-pentylidenepropanedioate?
The IUPAC name of diethyl 2-pentylidenepropanedioate (CID 642312) is diethyl 2-pentylidenepropanedioate.
What is the SMILES notation for diethyl 2-pentylidenepropanedioate?
The canonical SMILES for diethyl 2-pentylidenepropanedioate is CCCCC=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-pentylidenepropanedioate?
The InChIKey is QOPXSRWIYQVDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-7-8-9-10(11(13)15-5-2)12(14)16-6-3/h9H,4-8H2,1-3H3.
What are the key properties of diethyl 2-pentylidenepropanedioate?
diethyl 2-pentylidenepropanedioate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-pentylidenepropanedioate is sourced from PubChem (CID 642312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).