dimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate

C12H18O5 — CID 134980464

IUPACdimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate
SMILESC/C=C/C(CC(C)=O)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O5/c1-5-6-9(7-8(2)13)10(11(14)16-3)12(15)17-4/h5-6,9-10H,7H2,1-4H3/b6-5+
InChIKeyHEFVBDUBFRZZJJ-AATRIKPKSA-N
MW242.27 g/mol
LogP1.12
Rot. Bonds6

About dimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate

dimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate (PubChem CID 134980464) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate
PubChem CID134980464
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate
SMILESC/C=C/C(CC(C)=O)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O5/c1-5-6-9(7-8(2)13)10(11(14)16-3)12(15)17-4/h5-6,9-10H,7H2,1-4H3/b6-5+
InChIKeyHEFVBDUBFRZZJJ-AATRIKPKSA-N
XLogP1.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate (CID 134980464) is dimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate is C/C=C/C(CC(C)=O)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate?
The InChIKey is HEFVBDUBFRZZJJ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-6-9(7-8(2)13)10(11(14)16-3)12(15)17-4/h5-6,9-10H,7H2,1-4H3/b6-5+.
What are the key properties of dimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate?
dimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-6-oxohept-2-en-4-yl]propanedioate is sourced from PubChem (CID 134980464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).