(E)-6-oxohept-3-enedioic acid

C7H8O5 — CID 15386024

IUPAC(E)-6-oxohept-3-enedioic acid
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)/b2-1+
InChIKeyICGKEQXHPZUYSF-OWOJBTEDSA-N
MW172.14 g/mol
LogP0.06
Rot. Bonds5

About (E)-6-oxohept-3-enedioic acid

(E)-6-oxohept-3-enedioic acid (PubChem CID 15386024) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is (E)-6-oxohept-3-enedioic acid.

Molecular Properties

Compound Name(E)-6-oxohept-3-enedioic acid
PubChem CID15386024
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name(E)-6-oxohept-3-enedioic acid
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)/b2-1+
InChIKeyICGKEQXHPZUYSF-OWOJBTEDSA-N
XLogP0.06
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

5-amino-2-oxopent-4-enoic acid
CID 71346050
(Z)-5-aminopent-3-enoic acid;hydrochloride
CID 51051211
(E)-6-aminohex-3-enoic acid
CID 19017972
pent-2-enedioic acid
CID 87399612
(E)-4-sulfanylbut-3-enoic acid
CID 87827662
(3E,6E,9E,12E,15E)-octadeca-3,6,9,12,15-pentaenoic acid
CID 5312510
(3E)-octa-3,7-dienoic acid
CID 12688314
oct-3-enedioic acid
CID 162155605
octa-3,7-dienoic acid
CID 71318533
(E)-6-aminooct-3-enoic acid
CID 169196250
(E)-5-formyloxypent-3-enoic acid
CID 55302724
7-aminonon-3-enedioic acid
CID 175407467

Frequently Asked Questions

What is the IUPAC name of (E)-6-oxohept-3-enedioic acid?
The IUPAC name of (E)-6-oxohept-3-enedioic acid (CID 15386024) is (E)-6-oxohept-3-enedioic acid.
What is the SMILES notation for (E)-6-oxohept-3-enedioic acid?
The canonical SMILES for (E)-6-oxohept-3-enedioic acid is O=C(O)C/C=C/CC(=O)C(=O)O.
What is the InChIKey of (E)-6-oxohept-3-enedioic acid?
The InChIKey is ICGKEQXHPZUYSF-OWOJBTEDSA-N. 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)/b2-1+.
What are the key properties of (E)-6-oxohept-3-enedioic acid?
(E)-6-oxohept-3-enedioic acid has a molecular weight of 172.14 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-oxohept-3-enedioic acid is sourced from PubChem (CID 15386024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).