(E)-oct-3-enedioic acid

C8H12O4 — CID 22495178

IUPAC(E)-oct-3-enedioic acid
SMILESO=C(O)C/C=C/CCCC(=O)O
InChIInChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1,3H,2,4-6H2,(H,9,10)(H,11,12)/b3-1+
InChIKeyQWWZNXBOJLOHGI-HNQUOIGGSA-N
MW172.18 g/mol
LogP1.27
Rot. Bonds6

About (E)-oct-3-enedioic acid

(E)-oct-3-enedioic acid (PubChem CID 22495178) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (E)-oct-3-enedioic acid.

Molecular Properties

Compound Name(E)-oct-3-enedioic acid
PubChem CID22495178
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(E)-oct-3-enedioic acid
SMILESO=C(O)C/C=C/CCCC(=O)O
InChIInChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1,3H,2,4-6H2,(H,9,10)(H,11,12)/b3-1+
InChIKeyQWWZNXBOJLOHGI-HNQUOIGGSA-N
XLogP1.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Icosapent
CID 446284
Eicosapentaenoic Acid
CID 5282847
cis-5-Dodecenoic acid
CID 5312378
cis-4-Octenedioic acid
CID 11805205
Pinolenic acid
CID 5312495
3-Octenoic acid
CID 15307
cis-4-Decenedioic acid
CID 9543671
5-Decenoic acid, (5E)-
CID 5362593
(5Z)-5-octenoic acid
CID 5282718
cis-5-Decenedioic acid
CID 7563148
5-Decenoic acid
CID 53400879
4-Octenoic acid, (4E)-
CID 6433715

Frequently Asked Questions

What is the IUPAC name of (E)-oct-3-enedioic acid?
The IUPAC name of (E)-oct-3-enedioic acid (CID 22495178) is (E)-oct-3-enedioic acid.
What is the SMILES notation for (E)-oct-3-enedioic acid?
The canonical SMILES for (E)-oct-3-enedioic acid is O=C(O)C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-oct-3-enedioic acid?
The InChIKey is QWWZNXBOJLOHGI-HNQUOIGGSA-N. The full InChI is InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1,3H,2,4-6H2,(H,9,10)(H,11,12)/b3-1+.
What are the key properties of (E)-oct-3-enedioic acid?
(E)-oct-3-enedioic acid has a molecular weight of 172.18 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-oct-3-enedioic acid is sourced from PubChem (CID 22495178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).