3,5-dioxooct-6-enoic acid

C8H10O4 — CID 154097451

IUPAC3,5-dioxooct-6-enoic acid
SMILESCC=CC(=O)CC(=O)CC(=O)O
InChIInChI=1S/C8H10O4/c1-2-3-6(9)4-7(10)5-8(11)12/h2-3H,4-5H2,1H3,(H,11,12)
InChIKeyYJXAQDBFGGRAPR-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.57
Rot. Bonds5

About 3,5-dioxooct-6-enoic acid

3,5-dioxooct-6-enoic acid (PubChem CID 154097451) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3,5-dioxooct-6-enoic acid.

Molecular Properties

Compound Name3,5-dioxooct-6-enoic acid
PubChem CID154097451
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3,5-dioxooct-6-enoic acid
SMILESCC=CC(=O)CC(=O)CC(=O)O
InChIInChI=1S/C8H10O4/c1-2-3-6(9)4-7(10)5-8(11)12/h2-3H,4-5H2,1H3,(H,11,12)
InChIKeyYJXAQDBFGGRAPR-UHFFFAOYSA-N
XLogP0.57
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Oxo-Ete
CID 5283159
Fumarylacetoacetic acid
CID 5280398
4-Maleylacetoacetic acid
CID 5280393
4-Maleyl-acetoacetate
CID 5460066
(6E,8Z,11Z,14Z,17Z)-5-oxoicosa-6,8,11,14,17-pentaenoic acid
CID 102164179
4-Fumarylacetoacetate(2-)
CID 5459934
4,6-Dioxooct-2-enedioic acid
CID 122
3-(p-Benzoquinone-3-yl)propionic acid
CID 11206129
5-Oxo-ETE-d7
CID 16061124
Maleylacetoacetate
CID 6453754
5-oxo-6E,8E-tetradecadienoic acid
CID 171119092
5-oxo-6E,8Z-tetradecadienoic acid
CID 171119093

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxooct-6-enoic acid?
The IUPAC name of 3,5-dioxooct-6-enoic acid (CID 154097451) is 3,5-dioxooct-6-enoic acid.
What is the SMILES notation for 3,5-dioxooct-6-enoic acid?
The canonical SMILES for 3,5-dioxooct-6-enoic acid is CC=CC(=O)CC(=O)CC(=O)O.
What is the InChIKey of 3,5-dioxooct-6-enoic acid?
The InChIKey is YJXAQDBFGGRAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-3-6(9)4-7(10)5-8(11)12/h2-3H,4-5H2,1H3,(H,11,12).
What are the key properties of 3,5-dioxooct-6-enoic acid?
3,5-dioxooct-6-enoic acid has a molecular weight of 170.16 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxooct-6-enoic acid is sourced from PubChem (CID 154097451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).