5-but-3-en-2-ylbenzene-1,2,3-triol

C10H12O3 — CID 143961077

IUPAC5-but-3-en-2-ylbenzene-1,2,3-triol
SMILESC=CC(C)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H12O3/c1-3-6(2)7-4-8(11)10(13)9(12)5-7/h3-6,11-13H,1H2,2H3
InChIKeyAASBZDPXPHUGIU-UHFFFAOYSA-N
MW180.20 g/mol
LogP2.09
Rot. Bonds2

About 5-but-3-en-2-ylbenzene-1,2,3-triol

5-but-3-en-2-ylbenzene-1,2,3-triol (PubChem CID 143961077) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 5-but-3-en-2-ylbenzene-1,2,3-triol.

Molecular Properties

Compound Name5-but-3-en-2-ylbenzene-1,2,3-triol
PubChem CID143961077
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name5-but-3-en-2-ylbenzene-1,2,3-triol
SMILESC=CC(C)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H12O3/c1-3-6(2)7-4-8(11)10(13)9(12)5-7/h3-6,11-13H,1H2,2H3
InChIKeyAASBZDPXPHUGIU-UHFFFAOYSA-N
XLogP2.09
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 52.09
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-en-2-ylbenzene-1,2,3-triol?
The IUPAC name of 5-but-3-en-2-ylbenzene-1,2,3-triol (CID 143961077) is 5-but-3-en-2-ylbenzene-1,2,3-triol.
What is the SMILES notation for 5-but-3-en-2-ylbenzene-1,2,3-triol?
The canonical SMILES for 5-but-3-en-2-ylbenzene-1,2,3-triol is C=CC(C)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 5-but-3-en-2-ylbenzene-1,2,3-triol?
The InChIKey is AASBZDPXPHUGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-3-6(2)7-4-8(11)10(13)9(12)5-7/h3-6,11-13H,1H2,2H3.
What are the key properties of 5-but-3-en-2-ylbenzene-1,2,3-triol?
5-but-3-en-2-ylbenzene-1,2,3-triol has a molecular weight of 180.20 g/mol, XLogP of 2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-en-2-ylbenzene-1,2,3-triol is sourced from PubChem (CID 143961077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).