4-[(E)-prop-1-enyl]benzene-1,2,3-triol

C9H10O3 — CID 19910343

IUPAC4-[(E)-prop-1-enyl]benzene-1,2,3-triol
SMILESC/C=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C9H10O3/c1-2-3-6-4-5-7(10)9(12)8(6)11/h2-5,10-12H,1H3/b3-2+
InChIKeyYYXNFFVUWYWWOP-NSCUHMNNSA-N
MW166.18 g/mol
LogP1.84
Rot. Bonds1

About 4-[(E)-prop-1-enyl]benzene-1,2,3-triol

4-[(E)-prop-1-enyl]benzene-1,2,3-triol (PubChem CID 19910343) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-[(E)-prop-1-enyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-prop-1-enyl]benzene-1,2,3-triol
PubChem CID19910343
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-[(E)-prop-1-enyl]benzene-1,2,3-triol
SMILESC/C=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C9H10O3/c1-2-3-6-4-5-7(10)9(12)8(6)11/h2-5,10-12H,1H3/b3-2+
InChIKeyYYXNFFVUWYWWOP-NSCUHMNNSA-N
XLogP1.84
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-prop-1-enyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-prop-1-enyl]benzene-1,2,3-triol (CID 19910343) is 4-[(E)-prop-1-enyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-prop-1-enyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-prop-1-enyl]benzene-1,2,3-triol is C/C=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(E)-prop-1-enyl]benzene-1,2,3-triol?
The InChIKey is YYXNFFVUWYWWOP-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H10O3/c1-2-3-6-4-5-7(10)9(12)8(6)11/h2-5,10-12H,1H3/b3-2+.
What are the key properties of 4-[(E)-prop-1-enyl]benzene-1,2,3-triol?
4-[(E)-prop-1-enyl]benzene-1,2,3-triol has a molecular weight of 166.18 g/mol, XLogP of 1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-prop-1-enyl]benzene-1,2,3-triol is sourced from PubChem (CID 19910343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).