diethyl 2-propylidenepropanedioate

C10H16O4 — CID 572515

IUPACdiethyl 2-propylidenepropanedioate
SMILESCCC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h7H,4-6H2,1-3H3
InChIKeyPAPNVPZYWVEQOW-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds5

About diethyl 2-propylidenepropanedioate

diethyl 2-propylidenepropanedioate (PubChem CID 572515) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is diethyl 2-propylidenepropanedioate.

Molecular Properties

Compound Namediethyl 2-propylidenepropanedioate
PubChem CID572515
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namediethyl 2-propylidenepropanedioate
SMILESCCC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h7H,4-6H2,1-3H3
InChIKeyPAPNVPZYWVEQOW-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-propylidenepropanedioate?
The IUPAC name of diethyl 2-propylidenepropanedioate (CID 572515) is diethyl 2-propylidenepropanedioate.
What is the SMILES notation for diethyl 2-propylidenepropanedioate?
The canonical SMILES for diethyl 2-propylidenepropanedioate is CCC=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-propylidenepropanedioate?
The InChIKey is PAPNVPZYWVEQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-7-8(9(11)13-5-2)10(12)14-6-3/h7H,4-6H2,1-3H3.
What are the key properties of diethyl 2-propylidenepropanedioate?
diethyl 2-propylidenepropanedioate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-propylidenepropanedioate is sourced from PubChem (CID 572515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).