dimethyl (E)-4-ethyl-3-oxonon-4-enedioate

C13H20O5 — CID 56957256

IUPACdimethyl (E)-4-ethyl-3-oxonon-4-enedioate
SMILESCC/C(=C\CCCC(=O)OC)C(=O)CC(=O)OC
InChIInChI=1S/C13H20O5/c1-4-10(11(14)9-13(16)18-3)7-5-6-8-12(15)17-2/h7H,4-6,8-9H2,1-3H3/b10-7+
InChIKeyKOTJRBOFESNRRA-JXMROGBWSA-N
MW256.30 g/mol
LogP1.80
Rot. Bonds8

About dimethyl (E)-4-ethyl-3-oxonon-4-enedioate

dimethyl (E)-4-ethyl-3-oxonon-4-enedioate (PubChem CID 56957256) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is dimethyl (E)-4-ethyl-3-oxonon-4-enedioate.

Molecular Properties

Compound Namedimethyl (E)-4-ethyl-3-oxonon-4-enedioate
PubChem CID56957256
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namedimethyl (E)-4-ethyl-3-oxonon-4-enedioate
SMILESCC/C(=C\CCCC(=O)OC)C(=O)CC(=O)OC
InChIInChI=1S/C13H20O5/c1-4-10(11(14)9-13(16)18-3)7-5-6-8-12(15)17-2/h7H,4-6,8-9H2,1-3H3/b10-7+
InChIKeyKOTJRBOFESNRRA-JXMROGBWSA-N
XLogP1.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-4-ethyl-3-oxonon-4-enedioate?
The IUPAC name of dimethyl (E)-4-ethyl-3-oxonon-4-enedioate (CID 56957256) is dimethyl (E)-4-ethyl-3-oxonon-4-enedioate.
What is the SMILES notation for dimethyl (E)-4-ethyl-3-oxonon-4-enedioate?
The canonical SMILES for dimethyl (E)-4-ethyl-3-oxonon-4-enedioate is CC/C(=C\CCCC(=O)OC)C(=O)CC(=O)OC.
What is the InChIKey of dimethyl (E)-4-ethyl-3-oxonon-4-enedioate?
The InChIKey is KOTJRBOFESNRRA-JXMROGBWSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-10(11(14)9-13(16)18-3)7-5-6-8-12(15)17-2/h7H,4-6,8-9H2,1-3H3/b10-7+.
What are the key properties of dimethyl (E)-4-ethyl-3-oxonon-4-enedioate?
dimethyl (E)-4-ethyl-3-oxonon-4-enedioate has a molecular weight of 256.30 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-4-ethyl-3-oxonon-4-enedioate is sourced from PubChem (CID 56957256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).