diethyl 4-ethylideneheptanedioate

C13H22O4 — CID 52912519

IUPACdiethyl 4-ethylideneheptanedioate
SMILESCC=C(CCC(=O)OCC)CCC(=O)OCC
InChIInChI=1S/C13H22O4/c1-4-11(7-9-12(14)16-5-2)8-10-13(15)17-6-3/h4H,5-10H2,1-3H3
InChIKeyPODNOVHESZBNOT-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.62
Rot. Bonds8

About diethyl 4-ethylideneheptanedioate

diethyl 4-ethylideneheptanedioate (PubChem CID 52912519) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is diethyl 4-ethylideneheptanedioate.

Molecular Properties

Compound Namediethyl 4-ethylideneheptanedioate
PubChem CID52912519
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namediethyl 4-ethylideneheptanedioate
SMILESCC=C(CCC(=O)OCC)CCC(=O)OCC
InChIInChI=1S/C13H22O4/c1-4-11(7-9-12(14)16-5-2)8-10-13(15)17-6-3/h4H,5-10H2,1-3H3
InChIKeyPODNOVHESZBNOT-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-ethylhex-4-enoate
CID 25229380
ethyl 4-formylpent-4-enoate
CID 13223493
4-O-ethyl 1-O-methyl butanedioate
CID 522068
1-O-ethyl 4-O-formyl butanedioate
CID 91193992
ethyl butanoate
CID 7762
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
5-ethoxy-2-methylidene-5-oxopentanoic acid
CID 19745038
ethyl 5-amino-4-methylpent-4-enoate
CID 174433191
ethyl (Z)-4-(diethoxymethyl)hex-4-enoate
CID 24977307
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538

Frequently Asked Questions

What is the IUPAC name of diethyl 4-ethylideneheptanedioate?
The IUPAC name of diethyl 4-ethylideneheptanedioate (CID 52912519) is diethyl 4-ethylideneheptanedioate.
What is the SMILES notation for diethyl 4-ethylideneheptanedioate?
The canonical SMILES for diethyl 4-ethylideneheptanedioate is CC=C(CCC(=O)OCC)CCC(=O)OCC.
What is the InChIKey of diethyl 4-ethylideneheptanedioate?
The InChIKey is PODNOVHESZBNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-11(7-9-12(14)16-5-2)8-10-13(15)17-6-3/h4H,5-10H2,1-3H3.
What are the key properties of diethyl 4-ethylideneheptanedioate?
diethyl 4-ethylideneheptanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-ethylideneheptanedioate is sourced from PubChem (CID 52912519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).