6-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

C8H6O4 — CID 140997077

IUPAC6-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=CC12C=CC=CC1(C(=O)O)O2
InChIInChI=1S/C8H6O4/c9-5-7-3-1-2-4-8(7,12-7)6(10)11/h1-5H,(H,10,11)
InChIKeyKBJMXANFWHVRKF-UHFFFAOYSA-N
MW166.13 g/mol
LogP-0.10
Rot. Bonds2

About 6-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

6-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 140997077) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is 6-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID140997077
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Name6-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=CC12C=CC=CC1(C(=O)O)O2
InChIInChI=1S/C8H6O4/c9-5-7-3-1-2-4-8(7,12-7)6(10)11/h1-5H,(H,10,11)
InChIKeyKBJMXANFWHVRKF-UHFFFAOYSA-N
XLogP-0.10
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12414266
6-Methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 12488877
Dimethyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylate
CID 12488880
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1,4-dicarboxylic acid
CID 88773396
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid;dihydrate
CID 140116736
7-Oxabicyclo[4.1.0]hepta-2,4-diene-1,6-dicarboxylic acid
CID 140970542
4-Hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141109529
4-Ethoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141121386
4-Methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141179111
6-Hydroxy-5-methoxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141242587
6-(Hydroxymethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
CID 141244974
6-Hexoxycarbonyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
CID 141264294

Frequently Asked Questions

What is the IUPAC name of 6-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 140997077) is 6-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is O=CC12C=CC=CC1(C(=O)O)O2.
What is the InChIKey of 6-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is KBJMXANFWHVRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4/c9-5-7-3-1-2-4-8(7,12-7)6(10)11/h1-5H,(H,10,11).
What are the key properties of 6-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
6-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 166.13 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-formyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 140997077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).