(E)-6-oxohept-3-enedioate

C7H6O5-2 — CID 22057616

IUPAC(E)-6-oxohept-3-enedioate
SMILESO=C([O-])C/C=C/CC(=O)C(=O)[O-]
InChIInChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,9,10)(H,11,12)/p-2/b2-1+
InChIKeyICGKEQXHPZUYSF-OWOJBTEDSA-L
MW170.12 g/mol
LogP-2.61
Rot. Bonds5

About (E)-6-oxohept-3-enedioate

(E)-6-oxohept-3-enedioate (PubChem CID 22057616) has the molecular formula C7H6O5-2 and a molecular weight of 170.12 g/mol. Its IUPAC name is (E)-6-oxohept-3-enedioate.

Molecular Properties

Compound Name(E)-6-oxohept-3-enedioate
PubChem CID22057616
Molecular FormulaC7H6O5-2
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name(E)-6-oxohept-3-enedioate
SMILESO=C([O-])C/C=C/CC(=O)C(=O)[O-]
InChIInChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,9,10)(H,11,12)/p-2/b2-1+
InChIKeyICGKEQXHPZUYSF-OWOJBTEDSA-L
XLogP-2.61
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-2.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-oxohex-3-enedioate
CID 25245156
potassium (E)-6-chlorooct-3-enoate
CID 101279422
sodium hexa-3,5-dienoate
CID 74086378
sodium (3E,5E)-hepta-3,5-dienoate
CID 102011094
3-sulfanylidenepropanoate
CID 22288105
azanium but-3-enoate
CID 87111540
cerium;oxalate
CID 8762
oxalate;rhodium(2+)
CID 22015935
(E)-2-ethylhex-3-enedioate
CID 23331444
dipotassium bis(2-hydroxyacetate)
CID 140653272
zinc bis(4-phenylbut-3-enoate)
CID 66673127
(3E,5Z)-tetradeca-3,5-dienoate
CID 25245804

Frequently Asked Questions

What is the IUPAC name of (E)-6-oxohept-3-enedioate?
The IUPAC name of (E)-6-oxohept-3-enedioate (CID 22057616) is (E)-6-oxohept-3-enedioate.
What is the SMILES notation for (E)-6-oxohept-3-enedioate?
The canonical SMILES for (E)-6-oxohept-3-enedioate is O=C([O-])C/C=C/CC(=O)C(=O)[O-].
What is the InChIKey of (E)-6-oxohept-3-enedioate?
The InChIKey is ICGKEQXHPZUYSF-OWOJBTEDSA-L. The full InChI is InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,9,10)(H,11,12)/p-2/b2-1+.
What are the key properties of (E)-6-oxohept-3-enedioate?
(E)-6-oxohept-3-enedioate has a molecular weight of 170.12 g/mol, XLogP of -2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-oxohept-3-enedioate is sourced from PubChem (CID 22057616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).