(5E)-4-oxohepta-2,5-dienedioate

C7H4O5-2 — CID 7019184

IUPAC(5E)-4-oxohepta-2,5-dienedioate
SMILESO=C([O-])C=CC(=O)/C=C/C(=O)[O-]
InChIInChI=1S/C7H6O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2?
InChIKeyFORGRSMNOFWNBO-WZNPJAPVSA-L
MW168.10 g/mol
LogP-2.83
Rot. Bonds4

About (5E)-4-oxohepta-2,5-dienedioate

(5E)-4-oxohepta-2,5-dienedioate (PubChem CID 7019184) has the molecular formula C7H4O5-2 and a molecular weight of 168.10 g/mol. Its IUPAC name is (5E)-4-oxohepta-2,5-dienedioate.

Molecular Properties

Compound Name(5E)-4-oxohepta-2,5-dienedioate
PubChem CID7019184
Molecular FormulaC7H4O5-2
Molecular Weight168.10 g/mol
Exact Mass168.01
IUPAC Name(5E)-4-oxohepta-2,5-dienedioate
SMILESO=C([O-])C=CC(=O)/C=C/C(=O)[O-]
InChIInChI=1S/C7H6O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2?
InChIKeyFORGRSMNOFWNBO-WZNPJAPVSA-L
XLogP-2.83
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.10
LogP ≤ 5-2.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioate
CID 5460307
but-2-enedioate;manganese(2+)
CID 57354505
disodium;(Z)-but-2-enedioate
CID 6364608
bis((Z)-but-2-enedioate);copper
CID 172736667
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
beryllium (Z)-but-2-enedioate
CID 140577680
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
dicalcium bis((Z)-but-2-enedioate)
CID 160931000
dizinc bis(but-2-enedioate)
CID 173264948
tris((Z)-but-2-enedioate);bis(cobalt(3+))
CID 158794595
tris((Z)-but-2-enedioate);neodymium
CID 139595444
calcium;but-2-enedioate;trihydrate
CID 74057853

Frequently Asked Questions

What is the IUPAC name of (5E)-4-oxohepta-2,5-dienedioate?
The IUPAC name of (5E)-4-oxohepta-2,5-dienedioate (CID 7019184) is (5E)-4-oxohepta-2,5-dienedioate.
What is the SMILES notation for (5E)-4-oxohepta-2,5-dienedioate?
The canonical SMILES for (5E)-4-oxohepta-2,5-dienedioate is O=C([O-])C=CC(=O)/C=C/C(=O)[O-].
What is the InChIKey of (5E)-4-oxohepta-2,5-dienedioate?
The InChIKey is FORGRSMNOFWNBO-WZNPJAPVSA-L. The full InChI is InChI=1S/C7H6O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2?.
What are the key properties of (5E)-4-oxohepta-2,5-dienedioate?
(5E)-4-oxohepta-2,5-dienedioate has a molecular weight of 168.10 g/mol, XLogP of -2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-oxohepta-2,5-dienedioate is sourced from PubChem (CID 7019184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).