bis(3-oxopent-4-enyl) butanedioate

C14H18O6 — CID 57076740

IUPACbis(3-oxopent-4-enyl) butanedioate
SMILESC=CC(=O)CCOC(=O)CCC(=O)OCCC(=O)C=C
InChIInChI=1S/C14H18O6/c1-3-11(15)7-9-19-13(17)5-6-14(18)20-10-8-12(16)4-2/h3-4H,1-2,5-10H2
InChIKeyIXMPGBHJCZGTRN-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.14
Rot. Bonds11

About bis(3-oxopent-4-enyl) butanedioate

bis(3-oxopent-4-enyl) butanedioate (PubChem CID 57076740) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is bis(3-oxopent-4-enyl) butanedioate.

Molecular Properties

Compound Namebis(3-oxopent-4-enyl) butanedioate
PubChem CID57076740
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namebis(3-oxopent-4-enyl) butanedioate
SMILESC=CC(=O)CCOC(=O)CCC(=O)OCCC(=O)C=C
InChIInChI=1S/C14H18O6/c1-3-11(15)7-9-19-13(17)5-6-14(18)20-10-8-12(16)4-2/h3-4H,1-2,5-10H2
InChIKeyIXMPGBHJCZGTRN-UHFFFAOYSA-N
XLogP1.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 bis(3-oxopent-4-enyl) butanedioate?
The IUPAC name of bis(3-oxopent-4-enyl) butanedioate (CID 57076740) is bis(3-oxopent-4-enyl) butanedioate.
What is the SMILES notation for bis(3-oxopent-4-enyl) butanedioate?
The canonical SMILES for bis(3-oxopent-4-enyl) butanedioate is C=CC(=O)CCOC(=O)CCC(=O)OCCC(=O)C=C.
What is the InChIKey of bis(3-oxopent-4-enyl) butanedioate?
The InChIKey is IXMPGBHJCZGTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-3-11(15)7-9-19-13(17)5-6-14(18)20-10-8-12(16)4-2/h3-4H,1-2,5-10H2.
What are the key properties of bis(3-oxopent-4-enyl) butanedioate?
bis(3-oxopent-4-enyl) butanedioate has a molecular weight of 282.29 g/mol, XLogP of 1.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxopent-4-enyl) butanedioate is sourced from PubChem (CID 57076740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).