phosphoric acid;1-prop-1-enyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

C9H13O5P — CID 175028211

IUPACphosphoric acid;1-prop-1-enyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC=CC12C=CC=CC1O2.O=P(O)(O)O
InChIInChI=1S/C9H10O.H3O4P/c1-2-6-9-7-4-3-5-8(9)10-9;1-5(2,3)4/h2-8H,1H3;(H3,1,2,3,4)
InChIKeyHCADXRFJVSQKOP-UHFFFAOYSA-N
MW232.17 g/mol
LogP0.90
Rot. Bonds1

About phosphoric acid;1-prop-1-enyl-7-oxabicyclo[4.1.0]hepta-2,4-diene

phosphoric acid;1-prop-1-enyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 175028211) has the molecular formula C9H13O5P and a molecular weight of 232.17 g/mol. Its IUPAC name is phosphoric acid;1-prop-1-enyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Namephosphoric acid;1-prop-1-enyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID175028211
Molecular FormulaC9H13O5P
Molecular Weight232.17 g/mol
Exact Mass232.05
IUPAC Namephosphoric acid;1-prop-1-enyl-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESCC=CC12C=CC=CC1O2.O=P(O)(O)O
InChIInChI=1S/C9H10O.H3O4P/c1-2-6-9-7-4-3-5-8(9)10-9;1-5(2,3)4/h2-8H,1H3;(H3,1,2,3,4)
InChIKeyHCADXRFJVSQKOP-UHFFFAOYSA-N
XLogP0.90
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.17
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phosphoric acid;1-prop-1-enyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of phosphoric acid;1-prop-1-enyl-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 175028211) is phosphoric acid;1-prop-1-enyl-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for phosphoric acid;1-prop-1-enyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for phosphoric acid;1-prop-1-enyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is CC=CC12C=CC=CC1O2.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;1-prop-1-enyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is HCADXRFJVSQKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.H3O4P/c1-2-6-9-7-4-3-5-8(9)10-9;1-5(2,3)4/h2-8H,1H3;(H3,1,2,3,4).
What are the key properties of phosphoric acid;1-prop-1-enyl-7-oxabicyclo[4.1.0]hepta-2,4-diene?
phosphoric acid;1-prop-1-enyl-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 232.17 g/mol, XLogP of 0.90, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;1-prop-1-enyl-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 175028211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).