3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid

C9H8O4 — CID 11206129

IUPAC3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid
SMILESO=C1C=CC(=O)C(CCC(=O)O)=C1
InChIInChI=1S/C9H8O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h2-3,5H,1,4H2,(H,12,13)
InChIKeyRLCGGBWWECMATN-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.49
Rot. Bonds3

About 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid

3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid (PubChem CID 11206129) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid
PubChem CID11206129
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid
SMILESO=C1C=CC(=O)C(CCC(=O)O)=C1
InChIInChI=1S/C9H8O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h2-3,5H,1,4H2,(H,12,13)
InChIKeyRLCGGBWWECMATN-UHFFFAOYSA-N
XLogP0.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

3-(3',6'-Dioxo-2',4'-dimethylcyclohexa-1',4'-diene)-3,3-dimethylpropionic acid
CID 3035632
4-Oxo-2-cyclohexene-1-carboxylic acid
CID 21700814
5-oxo-6E,8E-tetradecadienoic acid
CID 171119092
3-(6-Oxocyclohex-1-en-1-yl)propanoic acid
CID 14129648
3-Oxo-phenylpropanoic acid
CID 68090904
4-Oxophenyl-4-butanoic acid
CID 69927096
4-Oxooct-2-enedioic acid
CID 73742914
5,8-Dioxooct-6-enoic acid
CID 73742915
5-oxo-6E,8Z-tetradecadienoic acid
CID 171119093
Propanoic acid, 3-(2-oxo-3-cyclohexen-1-yl)-
CID 549397
3-(3,4-Dioxocyclohexa-1,5-dienyl)propanoic acid
CID 13760329
Methyl 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoate
CID 102389559

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid?
The IUPAC name of 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid (CID 11206129) is 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid.
What is the SMILES notation for 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid?
The canonical SMILES for 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid is O=C1C=CC(=O)C(CCC(=O)O)=C1.
What is the InChIKey of 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid?
The InChIKey is RLCGGBWWECMATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h2-3,5H,1,4H2,(H,12,13).
What are the key properties of 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid?
3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid has a molecular weight of 180.16 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid is sourced from PubChem (CID 11206129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).