diethyl 2-ethyl-3-(2-methylpropylidene)butanedioate

C14H24O4 — CID 89049069

IUPACdiethyl 2-ethyl-3-(2-methylpropylidene)butanedioate
SMILESCCOC(=O)C(=CC(C)C)C(CC)C(=O)OCC
InChIInChI=1S/C14H24O4/c1-6-11(13(15)17-7-2)12(9-10(4)5)14(16)18-8-3/h9-11H,6-8H2,1-5H3
InChIKeyAPNRFJFSDBBDLK-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.72
Rot. Bonds7

About diethyl 2-ethyl-3-(2-methylpropylidene)butanedioate

diethyl 2-ethyl-3-(2-methylpropylidene)butanedioate (PubChem CID 89049069) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is diethyl 2-ethyl-3-(2-methylpropylidene)butanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-3-(2-methylpropylidene)butanedioate
PubChem CID89049069
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namediethyl 2-ethyl-3-(2-methylpropylidene)butanedioate
SMILESCCOC(=O)C(=CC(C)C)C(CC)C(=O)OCC
InChIInChI=1S/C14H24O4/c1-6-11(13(15)17-7-2)12(9-10(4)5)14(16)18-8-3/h9-11H,6-8H2,1-5H3
InChIKeyAPNRFJFSDBBDLK-UHFFFAOYSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-3-(2-methylpropylidene)butanedioate?
The IUPAC name of diethyl 2-ethyl-3-(2-methylpropylidene)butanedioate (CID 89049069) is diethyl 2-ethyl-3-(2-methylpropylidene)butanedioate.
What is the SMILES notation for diethyl 2-ethyl-3-(2-methylpropylidene)butanedioate?
The canonical SMILES for diethyl 2-ethyl-3-(2-methylpropylidene)butanedioate is CCOC(=O)C(=CC(C)C)C(CC)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-3-(2-methylpropylidene)butanedioate?
The InChIKey is APNRFJFSDBBDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-11(13(15)17-7-2)12(9-10(4)5)14(16)18-8-3/h9-11H,6-8H2,1-5H3.
What are the key properties of diethyl 2-ethyl-3-(2-methylpropylidene)butanedioate?
diethyl 2-ethyl-3-(2-methylpropylidene)butanedioate has a molecular weight of 256.34 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-3-(2-methylpropylidene)butanedioate is sourced from PubChem (CID 89049069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).