3,5-dioxoundec-6-enoic acid

C11H16O4 — CID 152779463

IUPAC3,5-dioxoundec-6-enoic acid
SMILESCCCCC=CC(=O)CC(=O)CC(=O)O
InChIInChI=1S/C11H16O4/c1-2-3-4-5-6-9(12)7-10(13)8-11(14)15/h5-6H,2-4,7-8H2,1H3,(H,14,15)
InChIKeyMSCOKOQJFMGUEM-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.74
Rot. Bonds8

About 3,5-dioxoundec-6-enoic acid

3,5-dioxoundec-6-enoic acid (PubChem CID 152779463) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 3,5-dioxoundec-6-enoic acid.

Molecular Properties

Compound Name3,5-dioxoundec-6-enoic acid
PubChem CID152779463
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name3,5-dioxoundec-6-enoic acid
SMILESCCCCC=CC(=O)CC(=O)CC(=O)O
InChIInChI=1S/C11H16O4/c1-2-3-4-5-6-9(12)7-10(13)8-11(14)15/h5-6H,2-4,7-8H2,1H3,(H,14,15)
InChIKeyMSCOKOQJFMGUEM-UHFFFAOYSA-N
XLogP1.74
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 5283159
Fumarylacetoacetic acid
CID 5280398
4-Maleylacetoacetic acid
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5-oxo-ODE
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Macaene
CID 90478988
(6E,8Z,11Z,14Z,17Z)-5-oxoicosa-6,8,11,14,17-pentaenoic acid
CID 102164179
4,6-Dioxooct-2-enedioic acid
CID 122
3-(p-Benzoquinone-3-yl)propionic acid
CID 11206129
5-Oxo-ETE-d7
CID 16061124
(6E,8Z)-5-Oxo-6,8-octadecadienoic Acid
CID 85815814
Maleylacetoacetate
CID 6453754
5-oxo-6E,8E-tetradecadienoic acid
CID 171119092

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxoundec-6-enoic acid?
The IUPAC name of 3,5-dioxoundec-6-enoic acid (CID 152779463) is 3,5-dioxoundec-6-enoic acid.
What is the SMILES notation for 3,5-dioxoundec-6-enoic acid?
The canonical SMILES for 3,5-dioxoundec-6-enoic acid is CCCCC=CC(=O)CC(=O)CC(=O)O.
What is the InChIKey of 3,5-dioxoundec-6-enoic acid?
The InChIKey is MSCOKOQJFMGUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-3-4-5-6-9(12)7-10(13)8-11(14)15/h5-6H,2-4,7-8H2,1H3,(H,14,15).
What are the key properties of 3,5-dioxoundec-6-enoic acid?
3,5-dioxoundec-6-enoic acid has a molecular weight of 212.24 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxoundec-6-enoic acid is sourced from PubChem (CID 152779463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).