4,9-dioxodeca-2,7-dienoic acid

C10H12O4 — CID 85106808

IUPAC4,9-dioxodeca-2,7-dienoic acid
SMILESCC(=O)C=CCCC(=O)C=CC(=O)O
InChIInChI=1S/C10H12O4/c1-8(11)4-2-3-5-9(12)6-7-10(13)14/h2,4,6-7H,3,5H2,1H3,(H,13,14)
InChIKeyBALZUVMCNFVPTL-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.12
Rot. Bonds6

About 4,9-dioxodeca-2,7-dienoic acid

4,9-dioxodeca-2,7-dienoic acid (PubChem CID 85106808) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 4,9-dioxodeca-2,7-dienoic acid.

Molecular Properties

Compound Name4,9-dioxodeca-2,7-dienoic acid
PubChem CID85106808
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name4,9-dioxodeca-2,7-dienoic acid
SMILESCC(=O)C=CCCC(=O)C=CC(=O)O
InChIInChI=1S/C10H12O4/c1-8(11)4-2-3-5-9(12)6-7-10(13)14/h2,4,6-7H,3,5H2,1H3,(H,13,14)
InChIKeyBALZUVMCNFVPTL-UHFFFAOYSA-N
XLogP1.12
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.12
H-Bond Donors ≤ 51
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 4,9-dioxodeca-2,7-dienoic acid?
The IUPAC name of 4,9-dioxodeca-2,7-dienoic acid (CID 85106808) is 4,9-dioxodeca-2,7-dienoic acid.
What is the SMILES notation for 4,9-dioxodeca-2,7-dienoic acid?
The canonical SMILES for 4,9-dioxodeca-2,7-dienoic acid is CC(=O)C=CCCC(=O)C=CC(=O)O.
What is the InChIKey of 4,9-dioxodeca-2,7-dienoic acid?
The InChIKey is BALZUVMCNFVPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-8(11)4-2-3-5-9(12)6-7-10(13)14/h2,4,6-7H,3,5H2,1H3,(H,13,14).
What are the key properties of 4,9-dioxodeca-2,7-dienoic acid?
4,9-dioxodeca-2,7-dienoic acid has a molecular weight of 196.20 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dioxodeca-2,7-dienoic acid is sourced from PubChem (CID 85106808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).