acetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene

C8H8O3 — CID 21184216

IUPACacetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCC(=O)O.c1ccc2c(c1)O2
InChIInChI=1S/C6H4O.C2H4O2/c1-2-4-6-5(3-1)7-6;1-2(3)4/h1-4H;1H3,(H,3,4)
InChIKeyWANTUMFDPFCVAA-UHFFFAOYSA-N
MW152.15 g/mol
LogP1.88
Rot. Bonds

About acetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene

acetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 21184216) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is acetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Nameacetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID21184216
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Nameacetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCC(=O)O.c1ccc2c(c1)O2
InChIInChI=1S/C6H4O.C2H4O2/c1-2-4-6-5(3-1)7-6;1-2(3)4/h1-4H;1H3,(H,3,4)
InChIKeyWANTUMFDPFCVAA-UHFFFAOYSA-N
XLogP1.88
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of acetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene (CID 21184216) is acetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for acetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for acetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene is CC(=O)O.c1ccc2c(c1)O2.
What is the InChIKey of acetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is WANTUMFDPFCVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O.C2H4O2/c1-2-4-6-5(3-1)7-6;1-2(3)4/h1-4H;1H3,(H,3,4).
What are the key properties of acetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
acetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 152.15 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;7-oxabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 21184216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).