(E)-4-oxooct-2-enedioic acid

C8H10O5 — CID 21103079

IUPAC(E)-4-oxooct-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)CCCC(=O)O
InChIInChI=1S/C8H10O5/c9-6(4-5-8(12)13)2-1-3-7(10)11/h4-5H,1-3H2,(H,10,11)(H,12,13)/b5-4+
InChIKeyVIEBOEQKLZRXDV-SNAWJCMRSA-N
MW186.16 g/mol
LogP0.45
Rot. Bonds6

About (E)-4-oxooct-2-enedioic acid

(E)-4-oxooct-2-enedioic acid (PubChem CID 21103079) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is (E)-4-oxooct-2-enedioic acid.

Molecular Properties

Compound Name(E)-4-oxooct-2-enedioic acid
PubChem CID21103079
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name(E)-4-oxooct-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)CCCC(=O)O
InChIInChI=1S/C8H10O5/c9-6(4-5-8(12)13)2-1-3-7(10)11/h4-5H,1-3H2,(H,10,11)(H,12,13)/b5-4+
InChIKeyVIEBOEQKLZRXDV-SNAWJCMRSA-N
XLogP0.45
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-4-oxooct-2-enedioic acid?
The IUPAC name of (E)-4-oxooct-2-enedioic acid (CID 21103079) is (E)-4-oxooct-2-enedioic acid.
What is the SMILES notation for (E)-4-oxooct-2-enedioic acid?
The canonical SMILES for (E)-4-oxooct-2-enedioic acid is O=C(O)/C=C/C(=O)CCCC(=O)O.
What is the InChIKey of (E)-4-oxooct-2-enedioic acid?
The InChIKey is VIEBOEQKLZRXDV-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H10O5/c9-6(4-5-8(12)13)2-1-3-7(10)11/h4-5H,1-3H2,(H,10,11)(H,12,13)/b5-4+.
What are the key properties of (E)-4-oxooct-2-enedioic acid?
(E)-4-oxooct-2-enedioic acid has a molecular weight of 186.16 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxooct-2-enedioic acid is sourced from PubChem (CID 21103079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).