2-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid

C9H8O4 — CID 22241455

IUPAC2-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid
SMILESO=C=C1CC=CC=C1OCC(=O)O
InChIInChI=1S/C9H8O4/c10-5-7-3-1-2-4-8(7)13-6-9(11)12/h1-2,4H,3,6H2,(H,11,12)
InChIKeyHKDSXHJDGROJEN-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.69
Rot. Bonds3

About 2-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid

2-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid (PubChem CID 22241455) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 2-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid
PubChem CID22241455
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name2-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid
SMILESO=C=C1CC=CC=C1OCC(=O)O
InChIInChI=1S/C9H8O4/c10-5-7-3-1-2-4-8(7)13-6-9(11)12/h1-2,4H,3,6H2,(H,11,12)
InChIKeyHKDSXHJDGROJEN-UHFFFAOYSA-N
XLogP0.69
TPSA63.60 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 ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid?
The IUPAC name of 2-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid (CID 22241455) is 2-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid?
The canonical SMILES for 2-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid is O=C=C1CC=CC=C1OCC(=O)O.
What is the InChIKey of 2-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid?
The InChIKey is HKDSXHJDGROJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c10-5-7-3-1-2-4-8(7)13-6-9(11)12/h1-2,4H,3,6H2,(H,11,12).
What are the key properties of 2-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid?
2-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid has a molecular weight of 180.16 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyacetic acid is sourced from PubChem (CID 22241455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).